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Chemical ID: 4614957
Chemical ID:
4614957
Name [?]:
2-(1H-benzoimidazol-2-yl)-3-(5-nitro-2-thienyl)-prop-2-enenitrile
SMILES [?]:
c1ccc2c(c1)[nH]c(n2)C(=Cc3ccc(s3)[N+](=O)[O-])C#N
InChi [?]:
InChI=1/C14H8N4O2S/c15-8-9(7-10-5-6-13(21-10)18(19)20)14-16-11-3-1-2-4-12(11)17-14/h1-7H,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,13,14,11,20,10,12,5,4,15,8,21,7,9,17,18,19,16/E:(1,2)(3,4)(11,12)(16,17)(19,20)/CRV:18.5/rA:21nCCCCCCNCNCCCCCCSN+OO-CN/rB:s1;d2;s3;d4;d1s5;s5;s7;s4d8;s8;w10;s11;d12;s13;d14;s12s15;s15;d17;s17;s10;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8N4O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.39923 |
Area: | 474.121 |
Solvation: | -8.45379 |
Coulombic: | -32.3053 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 296.305 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.97 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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