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Chemical ID: 4530259
Chemical ID:
4530259
Name [?]:
5-nitro-1H-benzoimidazole
SMILES [?]:
c1cc2c(cc1[N+](=O)[O-])nc[nH]2
InChi [?]:
InChI=1/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)
InChi Info:
AuxInfo=1/1/N:1,2,5,11,6,3,4,12,10,7,8,9/E:(11,12)/CRV:10.5/rA:12nCCCCCCN+OO-NCN/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s3s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H5N3O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.08285 |
Area: | 310.031 |
Solvation: | -6.66793 |
Coulombic: | -26.2895 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 163.134 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.09 |
LogP (Chemaxon): | 1.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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