| Specification: |
This chemical is called 3-Cyano-5-methoxy-1H-indazole, and its systematic name is 5-methoxy-2H-indazole-3-carbonitrile. With the molecular formula of C9H7N3O, its molecular weight is 173.17. In addition, the CAS registry number of this chemical is 90322-88-6.
Other characteristics of this chemical can be summarised as followings: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.177; (4)ACD/LogD (pH 7.4): 1.177; (5)ACD/BCF (pH 5.5): 4.622; (6)ACD/BCF (pH 7.4): 4.622; (7)ACD/KOC (pH 5.5): 104.116; (8)ACD/KOC (pH 7.4): 104.106; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 61.7 Å2; (13)Index of Refraction: 1.647; (14)Molar Refractivity: 46.966 cm3; (15)Molar Volume: 129.18 cm3; (16)Polarizability: 18.619×10-24cm3; (17)Surface Tension: 69.848 dyne/cm; (18)Density: 1.341 g/cm3; (19)Flash Point: 94.854 °C; (20)Enthalpy of Vaporization: 46.994 kJ/mol; (21)Boiling Point: 233.23 °C at 760 mmHg; (22)Vapour Pressure: 0.057 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc2c(c1)c([nH]n2)C#N
(2)InChI: InChI=1/C9H7N3O/c1-13-6-2-3-8-7(4-6)9(5-10)12-11-8/h2-4H,1H3,(H,11,12)
(3)InChIKey: XXCNXBQYSICCPC-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C9H7N3O/c1-13-6-2-3-8-7(4-6)9(5-10)12-11-8/h2-4H,1H3,(H,11,12)
(5)Std. InChIKey: XXCNXBQYSICCPC-UHFFFAOYSA-N
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