Metabolite N-(2-methyl-3-chlorophenyl)-5-hydroxy-anthranilic acid

Name
N-(2-methyl-3-chlorophenyl)-5-hydroxy-anthranilic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 423.85
Monoisotopic: 423.1084798
Chemical Formula
C20H22ClNO7
InChI Key
SSTPQRPTNXDLOW-UHFFFAOYSA-N
InChI
InChI=1S/C20H22ClNO7/c1-9-12(21)3-2-4-13(9)22-14-7-10(23)5-6-11(14)15(24)8-16-17(25)18(26)19(27)20(28)29-16/h2-7,16-20,22-23,25-28H,8H2,1H3
IUPAC Name
1-{2-[(3-chloro-2-methylphenyl)amino]-4-hydroxyphenyl}-2-(3,4,5,6-tetrahydroxyoxan-2-yl)ethan-1-one
SMILES
CC1=C(Cl)C=CC=C1NC1=CC(O)=CC=C1C(=O)CC1OC(O)C(O)C(O)C1O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-0030900000-01c90739b7a761d99833
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0089-8040900000-3c8ed392b640eb9f16e8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9036100000-a9f35ac2e430592c5153
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-14bd3fb7bac45d35a32f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0293000000-53c42b7c1f3da1e24989
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-c338ee46bd310664e146
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.63847
predicted
DeepCCS 1.0 (2019)
[M+H]+188.99648
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.01033
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.88 mg/mLALOGPS
logP1.9ALOGPS
logP2.78Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)7.93Chemaxon
pKa (Strongest Basic)-2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area139.48 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity104.55 m3·mol-1Chemaxon
Polarizability42.23 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon