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Chemical ID: 4587234
Chemical ID:
4587234
Name [?]:
4-(4-nitrophenyl)-1H-imidazole
SMILES [?]:
c1cc(ccc1c2c[nH]cn2)[N+](=O)[O-]
InChi [?]:
InChI=1/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-10-6-11-9/h1-6H,(H,10,11)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,8,10,6,3,7,9,11,12,13,14/E:(1,2)(3,4)(13,14)/CRV:12.5/rA:14nCCCCCCCCNCNN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s3;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7N3O2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.83829 |
Area: | 355.608 |
Solvation: | -7.0519 |
Coulombic: | -27.53 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 189.171 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.99 |
LogP (Chemaxon): | 1.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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