Harmaline hydrochloride dihydrateProduct ingredient for Harmaline

Name
Harmaline hydrochloride dihydrate
Drug Entry
Harmaline
Accession Number
DBSALT002559
Structure
Synonyms
Not Available
UNII
5B4DGH2M9R
CAS Number
6027-98-1
Weight
Average: 286.76
Monoisotopic: 286.1084202
Chemical Formula
C13H19ClN2O3
InChI Key
LCEKUHFBUFUSSY-UHFFFAOYSA-N
InChI
InChI=1S/C13H14N2O.ClH.2H2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;;;/h3-4,7,15H,5-6H2,1-2H3;1H;2*1H2
IUPAC Name
7-methoxy-1-methyl-3H,4H,9H-pyrido[3,4-b]indole dihydrate hydrochloride
SMILES
O.O.Cl.COC1=CC2=C(C=C1)C1=C(N2)C(C)=NCC1
ChemSpider
13378623
ChEMBL
CHEMBL1494278
Predicted Properties
PropertyValueSource
Water Solubility0.0576 mg/mLALOGPS
logP2.61ALOGPS
logP1.67Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)14.95Chemaxon
pKa (Strongest Basic)7.96Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.38 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity64.15 m3·mol-1Chemaxon
Polarizability24.2 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon