N-(2-aminoethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide hydrochloride

• ChemBase ID: 190904
• Molecular Formular: C14H16ClN3O3
• Molecular Mass: 309.74814
• Monoisotopic Mass: 309.08801907
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCN.Cl
• Canonical SMILES: NCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3.Cl
• InChI: InChI=1S/C14H15N3O3.ClH/c15-5-6-16-13(19)10-12(18)9-3-1-2-8-4-7-17(11(8)9)14(10)20;/h1-3,18H,4-7,15H2,(H,16,19);1H
• InChIKey: VEIKAJWFCQQFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide hydrochloride

Database IDs

• PubChem SID: 164246814
• PubChem CID: 56684080

CALCULATED PROPERTIES

• Acid pKa: 6.2732334
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3532264
• LogD (pH = 7.4): -2.625357
• Log P: -2.6231804
• Molar Refractivity: 74.34 cm^3
• Polarizability: 27.996992 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds