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501345-02-4

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Basic Information
CAS No.: 501345-02-4
Name: AVN-944
Molecular Structure:
Molecular Structure of 501345-02-4 (AVN-944)
Formula: C24H25N5O5
Molecular Weight: 463.4858
Synonyms: AVN-944;
Density: 1.297 g/cm3
Boiling Point: 587.76 °C at 760 mmHg
Flash Point: 309.266 °C
PSA: 145.49000
LogP: 5.37458
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Specification

The VX 944, with the CAS registry number 501345-02-4, is also known as AVN-944. This chemical's molecular formula is C24H25N5O5 and molecular weight is 463.4858. What's more, its systematic name is [(1S)-2-Cyano-1-methyl-ethyl] N-[(1R)-1-[3-[(3-methoxy-4-oxazol-5-yl-phenyl)carbamoylamino]phenyl]ethyl]carbamate.

Physical properties about VX 944 are: (1)ACD/LogP: 1.87; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.87; (4)ACD/LogD (pH 7.4): 1.87; (5)ACD/BCF (pH 5.5): 15.537; (6)ACD/BCF (pH 7.4): 15.535; (7)ACD/KOC (pH 5.5): 247.965; (8)ACD/KOC (pH 7.4): 247.941; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 138.51 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 124.692 cm3; (15)Molar Volume: 357.319 cm3; (16)Polarizability: 49.432×10-24 cm3; (17)Surface Tension: 55.7 dyne/cm; (18)Density: 1.297 g/cm3; (19)Flash Point: 309.266 °C; (20)Enthalpy of Vaporization: 87.753 kJ/mol; (21)Boiling Point: 587.76 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: C[C@@H](CC#N)OC(=O)N[C@H](C)c1cccc(c1)NC(=O)Nc2ccc(c(c2)OC)c3cnco3
(2) InChI: InChI=1/C24H25N5O5/c1-15(9-10-25)34-24(31)27-16(2)17-5-4-6-18(11-17)28-23(30)29-19-7-8-20(21(12-19)32-3)22-13-26-14-33-22/h4-8,11-16H,9H2,1-3H3,(H,27,31)(H2,28,29,30)/t15-,16+/m0/s1
(3) InChIKey: PMQYFUAJWVOWAX-JKSUJKDBBB