Metabolite (E)-2-hydroxydoxepin

Name
(E)-2-hydroxydoxepin
Description
Not Available
Structure
MOL SDF PDB SMILES InChI
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 295.3755
Monoisotopic: 295.157228921
Chemical Formula
C19H21NO2
InChI Key
GRQPGTWGEQWMMM-IUXPMGMMSA-N
InChI
InChI=1S/C19H21NO2/c1-20(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(21)12-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b17-8-
IUPAC Name
(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-5-ol
SMILES
CN(C)CC\C=C1/C2=CC(O)=CC=C2OCC2=C1C=CC=C2
Reactions
Human Metabolome Database
HMDB0060630
ChemSpider
30778576
ChEBI
168802
Predicted Properties
Property Value Source
Water Solubility 0.129 mg/mL ALOGPS
logP 3.84 ALOGPS
logP 2.94 ChemAxon
logS -3.4 ALOGPS
pKa (Strongest Acidic) 10.07 ChemAxon
pKa (Strongest Basic) 9.47 ChemAxon
Physiological Charge 1 ChemAxon
Hydrogen Acceptor Count 3 ChemAxon
Hydrogen Donor Count 1 ChemAxon
Polar Surface Area 32.7 Å2 ChemAxon
Rotatable Bond Count 3 ChemAxon
Refractivity 100.23 m3·mol-1 ChemAxon
Polarizability 33.67 Å3 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five Yes ChemAxon
Ghose Filter Yes ChemAxon
Veber's Rule Yes ChemAxon
MDDR-like Rule No ChemAxon