U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C14H12ClN3O5S.ClH
Molecular Weight 406.241
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of P-NITROBENZYL 7-AMINO-3-CHLORO-3-CEPHEM-4-CARBOXYLATE HYDROCHLORIDE

SMILES

Cl.N[C@H]1[C@H]2SCC(Cl)=C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+]([O-])=O

InChI

InChIKey=QUSLYJRJAKKYQP-HTMVYDOJSA-N
InChI=1S/C14H12ClN3O5S.ClH/c15-9-6-24-13-10(16)12(19)17(13)11(9)14(20)23-5-7-1-3-8(4-2-7)18(21)22;/h1-4,10,13H,5-6,16H2;1H/t10-,13-;/m1./s1

HIDE SMILES / InChI

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C14H12ClN3O5S
Molecular Weight 369.78
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
UTO24D4W2W
Record Status Validated (UNII)
Record Version