N-{1H,2H,3H-cyclopenta[b]quinolin-9-yl}-2-(dimethylamino)acetamide; oxalic acid

• ChemBase ID: 180668
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: c1(c2c(nc3c1cccc3)CCC2)NC(=O)CN(C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CN(CC(=O)Nc1c2CCCc2nc2c1cccc2)C
• InChI: InChI=1S/C16H19N3O.C2H2O4/c1-19(2)10-15(20)18-16-11-6-3-4-8-13(11)17-14-9-5-7-12(14)16;3-1(4)2(5)6/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,17,18,20);(H,3,4)(H,5,6)
• InChIKey: KKKNBQDZMMDNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,2H,3H-cyclopenta[b]quinolin-9-yl}-2-(dimethylamino)acetamide; oxalic acid
• IUPAC Traditional name: N-{1H,2H,3H-cyclopenta[b]quinolin-9-yl}-2-(dimethylamino)acetamide; oxalic acid

Database IDs

• PubChem SID: 164236578
• PubChem CID: 44784201

CALCULATED PROPERTIES

• Acid pKa: 12.6568365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.057849467
• LogD (pH = 7.4): 1.9435921
• Log P: 2.1417108
• Molar Refractivity: 80.7287 cm^3
• Polarizability: 31.697538 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds