PENICILLIN G PROCAINE [USP]

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Keyword(s): Human Neurotoxin
Molecule Category Free-form
EPA CompTox DTXSID40210207

Structure

InChI Key KZDCMKVLEYCGQX-UDPGNSCCSA-N
Smiles O.CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.CC1(C)S[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O
InChI
InChI=1S/C16H18N2O4S.C13H20N2O2.H2O/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3;1H2/t11-,12+,14-;;/m1../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H40N4O7S
Molecular Weight 588.26
AlogP 2.64
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 177.26
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 6130-64-9
NORMAN SUSDAT
CONTENTS