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Chemical ID: 5767642
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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