Metabolite Chloramphenicol 1,3-diacetate

Name
Chloramphenicol 1,3-diacetate
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 407.2
Monoisotopic: 406.0334563
Chemical Formula
C15H16Cl2N2O7
InChI Key
RBAMFWWUJRFUPC-CHWSQXEVSA-N
InChI
InChI=1S/C15H16Cl2N2O7/c1-8(20)25-7-12(18-15(22)14(16)17)13(26-9(2)21)10-3-5-11(6-4-10)19(23)24/h3-6,12-14H,7H2,1-2H3,(H,18,22)/t12-,13-/m1/s1
IUPAC Name
(1R,2R)-3-(acetyloxy)-2-(2,2-dichloroacetamido)-1-(4-nitrophenyl)propyl acetate
SMILES
CC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](OC(C)=O)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]-174.39574
predicted
DeepCCS 1.0 (2019)
[M+H]+176.75404
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.84718
predicted
DeepCCS 1.0 (2019)
ChemSpider
141387
ChEMBL
CHEMBL4168656
Predicted Properties
PropertyValueSource
Water Solubility0.0171 mg/mLALOGPS
logP2.09ALOGPS
logP1.76Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)8.83Chemaxon
pKa (Strongest Basic)-6.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area124.84 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity90.5 m3·mol-1Chemaxon
Polarizability36.6 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon