The 3-Amino-5-(4-chlorophenyl)thiophene-2-carboxylic acid with cas registry number of 187949-86-6, has the systematic name of 3-amino-5-(4-chlorophenyl)thiophene-2-carboxylic acid.
Physical properties about this chemical are: (1)ACD/LogP: 3.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 75; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 91.56 Å2; (13)Index of Refraction: 1.689; (14)Molar Refractivity: 65.29 cm3; (15)Molar Volume: 170.958 cm3; (16)Polarizability: 25.883×10-24cm3; (17)Surface Tension: 66.187 dyne/cm; (18)Enthalpy of Vaporization: 81.85 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2sc(c1ccc(Cl)cc1)cc2N;
(2)InChI: InChI=1/C11H8ClNO2S/c12-7-3-1-6(2-4-7)9-5-8(13)10(16-9)11(14)15/h1-5H,13H2,(H,14,15);
(3)InChIKey: HTTXGCKIKMLVMR-UHFFFAOYAE;
(4)Std. InChI: InChI=1S/C11H8ClNO2S/c12-7-3-1-6(2-4-7)9-5-8(13)10(16-9)11(14)15/h1-5H,13H2,(H,14,15);
(5)Std. InChIKey: HTTXGCKIKMLVMR-UHFFFAOYSA-N
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