Ampicillin
C16H19N3O4S
69-53-4 Copyright (C) 2023 ACS
 25 27  0  0  1  0  0  0  0  0999 V2000
    1.5378    1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    1.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344    4.6034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4680    3.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8017    4.6034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4680    2.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8017    6.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    3.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    5.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145    2.7444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3131    4.2319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3767    2.6637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4020    2.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    3.8334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0215    5.0706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    4.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1353    3.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1353    2.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4691    4.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4691    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8027    3.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8027    2.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9396    5.6387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
 14  1  1  1  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
 16  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  6  0  0  0
  7 19  1  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  1  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <cas.rn>
69-53-4

> <cas.index.name>
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-

> <molecular.formula>
C16H19N3O4S

> <molecular.weight>
349.41

> <melting.point.experimental>
202 °C (decomp)

> <boiling.point.predicted>
683.9±55.0 °C    Press: 760 Torr

> <density.predicted>
1.45±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
2.44±0.50    Most Acidic Temp: 25 °C

$$$$
