Metabolite N-(2-methyl-3-chloro-4-metoxyphenyl)-anthranilic acid

Name
N-(2-methyl-3-chloro-4-metoxyphenyl)-anthranilic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 441.86
Monoisotopic: 441.1190444
Chemical Formula
C20H24ClNO8
InChI Key
CMKSNAAPIZKVHR-UHFFFAOYSA-N
InChI
InChI=1S/C20H24ClNO8/c1-9-11(7-8-13(28-2)14(9)21)22-12-6-4-3-5-10(12)18(26)29-20-17(25)15(23)16(24)19(27)30-20/h3-8,15-20,22-27H,1-2H3
IUPAC Name
6-({2-[(3-chloro-4-methoxy-2-methylphenyl)amino]phenyl}(hydroxy)methoxy)oxane-2,3,4,5-tetrol
SMILES
COC1=CC=C(NC2=CC=CC=C2C(O)OC2OC(O)C(O)C(O)C2O)C(C)=C1Cl
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0190200000-4601097ea6d20d0b077e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1390000000-9622018791ccb70057c5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0090000000-9fceed98d83c455ef7a2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9512000000-bcde970b22ce67090002
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0961000000-77f7bb15da21706b1dbc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-6090000000-f502a8752906fb30e326
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-184.29083
predicted
DeepCCS 1.0 (2019)
[M+H]+186.64885
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.61446
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.08 mg/mLALOGPS
logP1.33ALOGPS
logP1.74Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)11.05Chemaxon
pKa (Strongest Basic)0.14Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area140.87 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity106.18 m3·mol-1Chemaxon
Polarizability43.58 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon