Metabolite Chloramphenicol 1-acetate

Name
Chloramphenicol 1-acetate
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 365.16
Monoisotopic: 364.0228916
Chemical Formula
C13H14Cl2N2O6
InChI Key
WEYAPUCXWINQDH-GHMZBOCLSA-N
InChI
InChI=1S/C13H14Cl2N2O6/c1-7(19)23-11(10(6-18)16-13(20)12(14)15)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,18H,6H2,1H3,(H,16,20)/t10-,11-/m1/s1
IUPAC Name
(1R,2R)-2-(2,2-dichloroacetamido)-3-hydroxy-1-(4-nitrophenyl)propyl acetate
SMILES
CC(=O)O[C@@H]([C@@H](CO)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-171.1756
predicted
DeepCCS 1.0 (2019)
[M+H]+173.5336
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.62675
predicted
DeepCCS 1.0 (2019)
ChemSpider
75748
ChEMBL
CHEMBL4160785
ZINC
ZINC000005438193
Predicted Properties
PropertyValueSource
Water Solubility0.147 mg/mLALOGPS
logP1.74ALOGPS
logP1.32Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)8.77Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area118.77 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity81.35 m3·mol-1Chemaxon
Polarizability32.47 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon