D-(-)-SULBENICILLIN

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q2VYF0562D
EPA CompTox DTXSID90873381

Structure

InChI Key JETQIUPBHQNHNZ-NJBDSQKTSA-N
Smiles CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)S(=O)(=O)O)C(=O)O)C
InChI
InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10-,11+,14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18N2O7S2
Molecular Weight 414.06
AlogP 1.09
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 144.57
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 41744-40-5
NORMAN SUSDAT
FDA SRS Q2VYF0562D
PubChem 20055036
ChemSpider 16736045.0
CONTENTS