Chemical ID: 4614957

c1ccc2c(c1)[nH]c(n2)C(=Cc3ccc(s3)[N+](=O)[O-])C#N
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

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