4-Isoquinolinecarboxylicacid, 1,2-dihydro-1-oxo- (34014-51-2)

The 1-Oxo-1,2-dihydro-4-isoquinolinecarboxylic acid, with cas registry number 34014-51-2, belongs to the following product categories: pharmacetical. It has the systematic name of 1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid. And it is also called 4-isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-.

Physical properties about this chemical are: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.73; (4)ACD/LogD (pH 7.4): -0.72; (5)ACD/BCF (pH 5.5): 1.9; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 48.74; (8)ACD/KOC (pH 7.4): 1.73; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 47.61 cm³; (15)Molar Volume: 132.3 cm³; (16)Polarizability: 18.87×10^-24cm³; (17)Surface Tension: 62.5 dyne/cm; (18)Enthalpy of Vaporization: 72.32 kJ/mol; (19)Vapour Pressure: 3.53E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C(O)C/1=C/NC(=O)c2ccccc\12
(2)InChI: InChI=1/C10H7NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-5H,(H,11,12)(H,13,14)
(3)InChIKey: IMEDZEDITFIMAK-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C10H7NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-5H,(H,11,12)(H,13,14)
(5)Std. InChIKey: IMEDZEDITFIMAK-UHFFFAOYSA-N