Metabolite (E)-2-hydroxy-N-desmethyldoxepin

Name
(E)-2-hydroxy-N-desmethyldoxepin
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 281.349
Monoisotopic: 281.141578857
Chemical Formula
C18H19NO2
InChI Key
LUWRONBNZDYVBL-FRKPEAEDSA-N
InChI
InChI=1S/C18H19NO2/c1-19-10-4-7-16-15-6-3-2-5-13(15)12-21-18-9-8-14(20)11-17(16)18/h2-3,5-9,11,19-20H,4,10,12H2,1H3/b16-7+
IUPAC Name
(2E)-2-[3-(methylamino)propylidene]-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-ol
SMILES
CNCC\C=C1/C2=C(COC3=C1C=C(O)C=C3)C=CC=C2
Reactions
External Links
Human Metabolome Database
HMDB0060699
ChemSpider
30778579
Predicted Properties
PropertyValueSource
Water Solubility0.00982 mg/mLALOGPS
logP3.39ALOGPS
logP2.25ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)9.7ChemAxon
pKa (Strongest Basic)10.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area41.49 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity94.93 m3·mol-1ChemAxon
Polarizability31.82 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon