Cefacetrile sodiumProduct ingredient for Cefacetrile

Name
Cefacetrile sodium
Drug Entry
Cefacetrile

A derivative of 7-aminocephalosporanic acid.

Accession Number
DBSALT002849
Structure
Thumb
Synonyms
Sodium cefacetrile
External IDs
BA 36278A / BA-36278A
UNII
87TH1FJY1N
CAS Number
23239-41-0
Weight
Average: 361.3
Monoisotopic: 361.03445057
Chemical Formula
C13H12N3NaO6S
InChI Key
GXCRUTWHNMMJEK-WYUVZMMLSA-M
InChI
InChI=1S/C13H13N3O6S.Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/q;+1/p-1/t9-,12-;/m1./s1
IUPAC Name
sodium (6R,7R)-3-[(acetyloxy)methyl]-7-(2-cyanoacetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES
[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC#N)C([O-])=O
KEGG Compound
C12691
ChemSpider
391988
ChEBI
31364
ChEMBL
CHEMBL2104099
Predicted Properties
PropertyValueSource
Water Solubility5.28 mg/mLALOGPS
logP0.23ALOGPS
logP-1.8ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.11ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area139.63 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity88.34 m3·mol-1ChemAxon
Polarizability30.67 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon