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The β-Alanine,N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, with CAS registry number 211914-51-1, has the systematic name of N-[(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-pyridin-2-yl-beta-alanine. Its classification codes are Deep vein thrombosis after surgery, venous thromboembolic events, stroke prevention in atrial fibrillation and Thrombin Inhibitor. And the chemical formula of this chemical is C25H25N7O3.
Physical properties of β-Alanine,N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 10; (8)#H bond donors: 5; (9)#Freely Rotating Bonds: 9; (10)Polar Surface Area: 96.16 Å2; (11)Index of Refraction: 1.694; (12)Molar Refractivity: 130.84 cm3; (13)Molar Volume: 340.7 cm3; (14)Polarizability: 51.87×10-24cm3; (15)Surface Tension: 60.8 dyne/cm; (16)Density: 1.38 g/cm3; (17)Flash Point: 435.9 °C; (18)Enthalpy of Vaporization: 121.56 kJ/mol; (19)Boiling Point: 797.1 °C at 760 mmHg; (20)Vapour Pressure: 8.45E-27 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCN(c1ncccc1)C(=O)c4ccc2c(nc(n2C)CNc3ccc(C(=[N@H])N)cc3)c4
(2)InChI: InChI=1/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
(3)InChIKey: YBSJFWOBGCMAKL-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
(5)Std. InChIKey: YBSJFWOBGCMAKL-UHFFFAOYSA-N