Metabolite (R)-MHD

Name
(R)-MHD
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 254.2839
Monoisotopic: 254.105527702
Chemical Formula
C15H14N2O2
InChI Key
BMPDWHIDQYTSHX-AWEZNQCLSA-N
InChI
InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m0/s1
IUPAC Name
(9S)-9-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidic acid
SMILES
NC(=O)N1C2=CC=CC=C2[C@@H](O)CC2=C1C=CC=C2
Reactions
External Links
Human Metabolome Database
HMDB0060701
ChemSpider
7992235
ChEMBL
CHEMBL313120
Predicted Properties
PropertyValueSource
Water Solubility0.204 mg/mLALOGPS
logP1.24ALOGPS
logP2.23ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.97ChemAxon
pKa (Strongest Basic)5.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area67.55 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity83.52 m3·mol-1ChemAxon
Polarizability26.5 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon