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284019-34-7

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Basic Information
CAS No.: 284019-34-7
Name: Denibulin
Article Data: 1
Molecular Structure:
Molecular Structure of 284019-34-7 (Denibulin)
Formula: C18H19N5O3S
Molecular Weight: 385.447
Synonyms: Denibulin;[5-[[4-[[(2S)-2-Amino-1-oxopropyl]amino]phenyl]thio]-1H-benzimidazol-2-yl]carbamic acid methyl ester;
Density: 1.425 g/cm3
PSA: 147.43000
LogP: 4.02440
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Specification

The CAS register number of Denibulin is 284019-34-7. It also can be called as [5-[[4-[[(2S)-2-Amino-1-oxopropyl]amino]phenyl]thio]-1H-benzimidazol-2-yl]carbamic acid methyl ester and the systematic name about this chemical is methyl (6-{[4-(L-alanylamino)phenyl]sulfanyl}-1H-benzimidazol-2-yl)carbamate. The molecular formula about this chemical is C18H19N5O3S and the molecular weight is 385.44.

Physical properties about Denibulin are: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 1 ; (3)#H bond acceptors: 8; (4)#H bond donors: 5; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 147.43Å2; (7)Index of Refraction: 1.702; (8)Molar Refractivity: 104.774 cm3; (9)Molar Volume: 270.534 cm3; (10)Polarizability: 41.536x10-24cm3; (11)Surface Tension: 77.745 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc3ccc(Sc2cc1c(nc(n1)NC(=O)OC)cc2)cc3)[C@@H](N)C
(2)InChI: InChI=1/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/t10-/m0/s1
(3)InChIKey: GAOHLWCIAJNSEE-JTQLQIEIBH
(4)Std. InChI: InChI=1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/t10-/m0/s1
(5)Std. InChIKey: GAOHLWCIAJNSEE-JTQLQIEISA-N