This chemical is called Benzo[b]thiophene-3-carboxylicacid, 2-amino-4,5,6,7-tetrahydro-, methyl ester, and its CAS registry number is CAS registry number 108354-78-5. With the molecular formula of C10H13NO2S, its molecular weight is 211.28.
Other characteristics of the Benzo[b]thiophene-3-carboxylicacid, 2-amino-4,5,6,7-tetrahydro-, methyl ester can be summarised as followings:
(1) ACD/LogP: 3.37;
(2) # of Rule of 5 Violations: 0;
(3) ACD/LogD (pH 5.5): 3.37;
(4) ACD/LogD (pH 7.4): 3.37;
(5) ACD/BCF (pH 5.5): 213.25;
(6) ACD/BCF (pH 7.4): 213.25;
(7) ACD/KOC (pH 5.5): 1616.66;
(8) ACD/KOC (pH 7.4): 1616.69;
(9) #H bond acceptors: 3;
(10) #H bond donors: 2;
(11) #Freely Rotating Bonds: 3;
(12) Polar Surface Area: 57.78 Å2;
(13) Index of Refraction: 1.608;
(14) Molar Refractivity: 57.43 cm3;
(15) Molar Volume: 165.9 cm3;
(16) Polarizability: 22.76×10-24cm3;
(17) Surface Tension: 52.8 dyne/cm;
(18) Density: 1.273 g/cm3;
(19) Flash Point: 195.1 °C;
(20) Enthalpy of Vaporization: 64.97 kJ/mol;
(21) Boiling Point: 399 °C at 760 mmHg;
(22) Vapour Pressure: 1.42E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1. SMILES: O=C(OC)c1c2c(sc1N)CCCC2
2. InChI: InChI=1/C10H13NO2S/c1-13-10(12)8-6-4-2-3-5-7(6)14-9(8)11/h2-5,11H2,1H3
3. InChIKey: DKYYKIHEIOOWRB-UHFFFAOYAX