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Chemical ID: 4680468
Chemical ID:
4680468
Name [?]:
2-(3-nitrophenyl)-1H-benzoimidazole
SMILES [?]:
c1ccc2c(c1)[nH]c(n2)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H9N3O2/c17-16(18)10-5-3-4-9(8-10)13-14-11-6-1-2-7-12(11)15-13/h1-8H,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,12,11,13,6,3,15,10,14,5,4,8,7,9,16,17,18/E:(1,2)(6,7)(11,12)(14,15)(17,18)/CRV:16.5/rA:18nCCCCCCNCNCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s4d8;s8;s10;d11;s12;d13;d10s14;s14;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9N3O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.5983 |
Area: | 418.689 |
Solvation: | -6.86893 |
Coulombic: | -29.8604 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 239.23 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.04 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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