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Basic Information

Molecular Structure:
CAS No.:	211914-51-1
Name:	Dabigatran

Formula:	C₂₅H₂₅N₇O₃
Molecular Weight:	471.51
Synonyms:	BIBR953;BIBR 953ZW;
Density:	1.38 g/cm³
Melting Point:	268-272 °C
Boiling Point:	797.1 °C at 760 mmHg
Flash Point:	435.9 °C
Appearance:	Tan solid
PSA:	150.22000
LogP:	3.85900

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Specification

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

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