Metabolite desmethyl frovatriptan

Name
desmethyl frovatriptan
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 245.3202
Monoisotopic: 245.152812245
Chemical Formula
C14H19N3O
InChI Key
FPYHQGKIVXULKF-DDWIOCJRSA-N
InChI
InChI=1S/C13H15N3O.CH4/c14-8-2-4-12-10(6-8)9-5-7(13(15)17)1-3-11(9)16-12;/h1,3,5,8,16H,2,4,6,14H2,(H2,15,17);1H4/t8-;/m1./s1
IUPAC Name
(3R)-3-amino-2,3,4,9-tetrahydro-1H-carbazole-6-carboximidic acid; methane
SMILES
C.N[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(O)=N
Reactions
External Links
Human Metabolome Database
HMDB0060815
ChemSpider
35031795
Predicted Properties
PropertyValueSource
Water Solubility0.131 mg/mLALOGPS
logP1.02ALOGPS
logP-0.048ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)8.77ChemAxon
pKa (Strongest Basic)10.02ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area85.89 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity78 m3·mol-1ChemAxon
Polarizability25.66 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon