19-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

• ChemBase ID: 304366
• Molecular Formular: C18H13N3O2
• Molecular Mass: 303.31472
• Monoisotopic Mass: 303.10077667
• SMILES: c1ccc2c(c1)c1c([nH]2)c2n(CC1)c(=O)c1c(n2)c(ccc1)O
• Canonical SMILES: Oc1cccc2c1nc1c3[nH]c4c(c3CCn1c2=O)cccc4
• InChI: InChI=1S/C18H13N3O2/c22-14-7-3-5-12-15(14)20-17-16-11(8-9-21(17)18(12)23)10-4-1-2-6-13(10)19-16/h1-7,19,22H,8-9H2
• InChIKey: IBBYAIMGJMOBLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 19-hydroxy-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
• IUPAC Traditional name: 19-hydroxy-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
• Synonyms: 1-Hydroxyrutecarpine; 1-Hydroxyrutaecarpine

Database IDs

• CAS Number: 53600-24-1

CALCULATED PROPERTIES

• Acid pKa: 7.588082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6028693
• LogD (pH = 7.4): 2.391504
• Log P: 2.6063774
• Molar Refractivity: 89.2116 cm^3
• Polarizability: 33.32424 Å^3
• Polar Surface Area: 68.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder