| Specification: |
This chemical is called (S)-2-Amino-3-(2-methoxyphenyl)propanoic acid, and its systematic name is 2-methoxy-L-phenylalanine. With the molecular formula of C10H13NO3, its molecular weight is 195.21. In addition, the CAS registry number of this chemical is 193546-31-5.
Other characteristics of the (S)-2-Amino-3-(2-methoxyphenyl)propanoic acid can be summarised as followings: (1)ACD/LogP: 0.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 72.55 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 52.172 cm3; (15)Molar Volume: 161.439 cm3; (16)Polarizability: 20.683×10-24 cm3; (17)Surface Tension: 49.649 dyne/cm; (18)Density: 1.209 g/cm3; (19)Flash Point: 157.753 °C; (20)Enthalpy of Vaporization: 61.267 kJ/mol; (21)Boiling Point: 337.233 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](N)Cc1ccccc1OC
(2)InChI: InChI=1/C10H13NO3/c1-14-9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)/t8-/m0/s1
(3)InChIKey: SEUPQWHWULSGJC-QMMMGPOBBI
(4)Std. InChI: InChI=1S/C10H13NO3/c1-14-9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)/t8-/m0/s1
(5)Std. InChIKey: SEUPQWHWULSGJC-QMMMGPOBSA-N
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