Chemical ID: 5767642

COc1cc(cc(c1O)[N+](=O)[O-])C=C(C#N)c2[nH]c3ccccc3n2
Chemical ID:
5767642
Name [?]:
2-(1H-benzoimidazol-2-yl)-3-(4-hydroxy-3-methoxy-5-nitro-phenyl)-prop-2-enenitrile
SMILES [?]:
COc1cc(cc(c1O)[N+](=O)[O-])C=C(C#N)c2[nH]c3ccccc3n2
InChi [?]:
InChI=1/C17H12N4O4/c1-25-15-8-10(7-14(16(15)22)21(23)24)6-11(9-18)17-19-12-4-2-3-5-13(12)20-17/h2-8,22H,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,21,22,20,23,13,6,4,15,5,14,19,24,7,3,8,17,16,18,25,10,9,11,12,2/E:(2,3)(4,5)(12,13)(19,20)(23,24)/CRV:21.5/rA:25nCOCCCCCCON+OO-CCCNCNCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;d10;s10;s5;w13;s14;t15;s14;s17;s18;s19;d20;s21;d22;d19s23;d17s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12N4O4
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:2.66978
Area:528.414
Solvation:-10.5406
Coulombic:-53.8945
Bond Count [?]
All:27
Single:17
Double:9
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:336.302
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.1
LogP (Chemaxon):3.41

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