2-{2-[(acridin-9-yl)amino]acetamido}acetic acid hydrochloride

• ChemBase ID: 192752
• Molecular Formular: C17H16ClN3O3
• Molecular Mass: 345.78024
• Monoisotopic Mass: 345.08801907
• SMILES: c1(c2c(nc3c1cccc3)cccc2)NCC(=O)NCC(=O)O.Cl
• Canonical SMILES: O=C(CNc1c2ccccc2nc2c1cccc2)NCC(=O)O.Cl
• InChI: InChI=1S/C17H15N3O3.ClH/c21-15(18-10-16(22)23)9-19-17-11-5-1-3-7-13(11)20-14-8-4-2-6-12(14)17;/h1-8H,9-10H2,(H,18,21)(H,19,20)(H,22,23);1H
• InChIKey: YJWWHRWBUVJWRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(acridin-9-yl)amino]acetamido}acetic acid hydrochloride
• IUPAC Traditional name: [2-(acridin-9-ylamino)acetamido]acetic acid hydrochloride

Database IDs

• PubChem SID: 164248662
• PubChem CID: 52993755

CALCULATED PROPERTIES

• Acid pKa: 3.8387187
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5694778
• LogD (pH = 7.4): -0.58333117
• Log P: -0.5740234
• Molar Refractivity: 85.1394 cm^3
• Polarizability: 34.67063 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds