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

Name
N-(2-formyl-3-chlorophenyl) anthranilic acid
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 423.8
Monoisotopic: 423.0720942
Chemical Formula
C19H18ClNO8
InChI Key
ITMWPWBGEHRYPD-UHFFFAOYSA-N
InChI
InChI=1S/C19H18ClNO8/c20-11-5-3-7-13(10(11)8-22)21-12-6-2-1-4-9(12)17(26)28-19-16(25)14(23)15(24)18(27)29-19/h1-8,14-16,18-19,21,23-25,27H
IUPAC Name
3,4,5,6-tetrahydroxyoxan-2-yl 2-[(3-chloro-2-formylphenyl)amino]benzoate
SMILES
OC1OC(OC(=O)C2=CC=CC=C2NC2=CC=CC(Cl)=C2C=O)C(O)C(O)C1O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0190500000-bcb8f64fce62f0f44dc5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-1290000000-8054112e8d98d8cda531
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-a4cce7fced9f36f812fc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-150f8f227f7729366fa7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-e2be70af3590260f36f8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0290000000-81f70055b8e890226384
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-183.33665
predicted
DeepCCS 1.0 (2019)
[M+H]+185.73671
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.89786
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.75 mg/mLALOGPS
logP1.79ALOGPS
logP2.89Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)11.22Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area145.55 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity100.69 m3·mol-1Chemaxon
Polarizability40.02 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon