Metabolite 4-anilino-4-oxobutanoic acid

Name
4-anilino-4-oxobutanoic acid
Description
Not Available
Structure
Synonyms
Not Available
UNII
L4V0G8222E
CAS number
Not Available
Weight
Average: 193.1992
Monoisotopic: 193.073893223
Chemical Formula
C10H11NO3
InChI Key
KTFGFGGLCMGYTP-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
IUPAC Name
3-(phenyl-C-hydroxycarbonimidoyl)propanoic acid
SMILES
OC(=O)CCC(O)=NC1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9400000000-dc60561b43fde73da654
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-4900000000-7fb7cb5b6895e993b16b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9700000000-f335aca29fbf0cae68f4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ac0-9400000000-33259155ba180a119f2f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9700000000-43a530c90f9691669d3d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9100000000-376d04197585277ddacb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9300000000-ca162ac3317221310df6
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-149.7655362
predicted
DarkChem Lite v0.1.0
[M-H]-136.1632
predicted
DeepCCS 1.0 (2019)
[M+H]+149.9643362
predicted
DarkChem Lite v0.1.0
[M+H]+138.72777
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.2036362
predicted
DarkChem Lite v0.1.0
[M+Na]+147.06578
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060758
ChemSpider
7316
BindingDB
50136839
ChEBI
173931
ChEMBL
CHEMBL152730
ZINC
ZINC000000083831
Predicted Properties
PropertyValueSource
Water Solubility0.385 mg/mLALOGPS
logP0.95ALOGPS
logP1.76Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.05Chemaxon
pKa (Strongest Basic)1.44Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area69.89 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity52.57 m3·mol-1Chemaxon
Polarizability19.71 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon