Metabolite N-(2-carboxy-3-chlorophenyl)-anthranilic acid

Name
N-(2-carboxy-3-chlorophenyl)-anthranilic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 439.8
Monoisotopic: 439.0670089
Chemical Formula
C19H18ClNO9
InChI Key
UNAJPDNQDMOHCD-UHFFFAOYSA-N
InChI
InChI=1S/C19H18ClNO9/c20-9-5-3-7-11(12(9)16(25)26)21-10-6-2-1-4-8(10)17(27)29-19-15(24)13(22)14(23)18(28)30-19/h1-7,13-15,18-19,21-24,28H,(H,25,26)
IUPAC Name
2-chloro-6-[(2-{[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]carbonyl}phenyl)amino]benzoic acid
SMILES
OC1OC(OC(=O)C2=CC=CC=C2NC2=CC=CC(Cl)=C2C(O)=O)C(O)C(O)C1O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090500000-e4b3ea881fd000e20e1f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-e89777848aad482abe6e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-1290000000-beeed2f1cead5e559691
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0191000000-69d432c7966313bca5b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9132000000-00bd28ea50313cd8e245
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uea-4090000000-d19ca1799c6650afda2b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-185.82101
predicted
DeepCCS 1.0 (2019)
[M+H]+188.179
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.59486
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.65 mg/mLALOGPS
logP1.21ALOGPS
logP2.83Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.82Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area165.78 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity101.36 m3·mol-1Chemaxon
Polarizability40.76 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon