Metabolite N-acetyl desmethyl frovatriptan

Name
N-acetyl desmethyl frovatriptan
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 273.3303
Monoisotopic: 273.147726867
Chemical Formula
C15H19N3O2
InChI Key
CQIAKQMSTPQBAU-UHFFFAOYSA-N
InChI
InChI=1S/C15H19N3O2/c1-8(19)17-10-3-5-14-12(7-10)11-6-9(15(16)20)2-4-13(11)18-14/h2,4,6,10,12,14,18H,3,5,7H2,1H3,(H2,16,20)(H,17,19)
IUPAC Name
3-acetamido-2,3,4,4a,9,9a-hexahydro-1H-carbazole-6-carboxamide
SMILES
CC(=O)NC1CCC2NC3=CC=C(C=C3C2C1)C(N)=O
Reactions
External Links
Human Metabolome Database
HMDB0061158
ChemSpider
35031861
Predicted Properties
PropertyValueSource
Water Solubility0.109 mg/mLALOGPS
logP1.23ALOGPS
logP-0.053ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)15.04ChemAxon
pKa (Strongest Basic)2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area84.22 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity77.62 m3·mol-1ChemAxon
Polarizability30.28 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon