13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol

• ChemBase ID: 125530
• Molecular Formular: C17H16ClN3O2
• Molecular Mass: 329.78084
• Monoisotopic Mass: 329.09310445
• SMILES: Clc1ccc2Oc3c(N=C(c2c1)N1CCNCC1)ccc(O)c3
• Canonical SMILES: Clc1ccc2c(c1)C(=Nc1c(O2)cc(cc1)O)N1CCNCC1
• InChI: InChI=1S/C17H16ClN3O2/c18-11-1-4-15-13(9-11)17(21-7-5-19-6-8-21)20-14-3-2-12(22)10-16(14)23-15/h1-4,9-10,19,22H,5-8H2
• InChIKey: MEUGUMOVYNSGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol
• IUPAC Traditional name: 7-hydroxyamoxapine
• Synonyms: 7-Hydroxyamoxapine

Database IDs

• CAS Number: 37081-76-8
• PubChem SID: 162219880
• PubChem CID: 162242
• Chemspider ID: 142472
• Wikipedia Title: 7-Hydroxyamoxapine

CALCULATED PROPERTIES

• Acid pKa: 8.247064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16918728
• LogD (pH = 7.4): 1.3755224
• Log P: 1.928621
• Molar Refractivity: 91.7973 cm^3
• Polarizability: 34.235332 Å^3
• Polar Surface Area: 57.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true