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Chemical ID: 5028149
Chemical ID:
5028149
Name [?]:
2-diazo-1-(4-nitrophenyl)-ethanone
SMILES [?]:
c1cc(ccc1C(=O)C=[N+]=[N-])[N+](=O)[O-]
InChi [?]:
InChI=1/C8H5N3O3/c9-10-5-8(12)6-1-3-7(4-2-6)11(13)14/h1-5H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,9,6,3,7,11,10,12,8,13,14/E:(1,2)(3,4)(13,14)/CRV:10.5,11.5/rA:14nCCCCCCCOCN+N-N+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;d9;d10;s3;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H5N3O3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -8.94658 |
Area: | 366.559 |
Solvation: | -18.1106 |
Coulombic: | -20.4244 |
Bond Count [?]
All: | 14 |
Single: | 7 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 191.144 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 0.95 |
LogP (Chemaxon): | -0.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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