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Chemical ID: 6538077
Chemical ID:
6538077
Name [?]:
5-(1H-benzoimidazol-2-yl-cyano-methyl)-6-chloro-pyrazine-2,3-dicarbonitrile
SMILES [?]:
c1ccc2c(c1)[nH]c(n2)C(C#N)c3c(nc(c(n3)C#N)C#N)Cl
InChi [?]:
InChI=1/C15H6ClN7/c16-14-13(20-11(6-18)12(7-19)21-14)8(5-17)15-22-9-3-1-2-4-10(9)23-15/h1-4,8H,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,11,19,21,10,5,4,17,16,13,14,8,23,12,20,22,18,15,7,9/E:(1,2)(3,4)(9,10)(22,23)/rA:23cCCCCCCNCNCCNCCNCCNCNCNCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s4d8;s8;s10;t11;s10;s13;d14;s15;d16;d13s17;s17;t19;s16;t21;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H6ClN7 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0745 |
Area: | 524.929 |
Solvation: | -3.04877 |
Coulombic: | -37.4831 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 319.708 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.94 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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