PENICILLIN K

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6QTN45AXE6
EPA CompTox DTXSID80200506

Structure

InChI Key XVASOOUVMJAZNJ-MBNYWOFBSA-N
Smiles CCCCCCCC(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O
InChI
InChI=1S/C16H26N2O4S/c1-4-5-6-7-8-9-10(19)17-11-13(20)18-12(15(21)22)16(2,3)23-14(11)18/h11-12,14H,4-9H2,1-3H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26N2O4S1
Molecular Weight 342.16
AlogP 2.82
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 90.2
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 525-97-3
NORMAN SUSDAT
FDA SRS 6QTN45AXE6
PubChem 12314049
ChemSpider 16736211.0
CONTENTS