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Metampicillin

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Medicinal Chemistry

CAS number: 6489-97-0  EINECS:

Molecular Formula:  C17H19N3O4S

Average mass:  361.415 Da

Monoisotopic mass:  361.109619 Da

Systematic name: (2S,5R,6R)-3,3-Dimethyl-6-[[(2R)-(methyleneamino)phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)N=C)C(=O)O)C

Std. InChI: 1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11-,12+,15-/m1/s1

Density: 1.50.1 g/cm3 ACD/LogP: 2.74
Boiling Point:   ACD/LogD (pH 5.5): -0.56
Vapour Pressure:   ACD/BCF (pH 5.5): 1.00
Enthalpy of Vaporization:   ACD/KOC (pH 5.5): 1.00
Flash Point:   ACD/LogD (pH 7.4): -1.32
Index of Refraction: 1.690 ACD/BCF (pH 7.4): 1.00
Molar Refractivity: 94.50.5 cm3 ACD/KOC (pH 7.4): 1.00
#H bond acceptors: 7 Polar Surface Area: 124 2
#H bond donors: 2 Polarizability: 37.50.5 10-24cm3
#Freely Rotating Bonds: 5 Surface Tension: 58.77.0 dyne/cm
# of Rule of 5 Violations: 0 Molar Volume: 247.37.0 cm3

 

Major Impurities:

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logP:

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