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Chemical ID: 4160991
Chemical ID:
4160991
Name [?]:
1-(3-nitrophenyl)ethanone
SMILES [?]:
CC(=O)c1cccc(c1)[N+](=O)[O-]
InChi [?]:
InChI=1/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,9,2,4,8,10,3,11,12/E:(11,12)/CRV:9.5/rA:12nCCOCCCCCCN+OO-/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s8;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7NO3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.57047 |
Area: | 328.887 |
Solvation: | -7.65172 |
Coulombic: | -18.5334 |
Bond Count [?]
All: | 12 |
Single: | 7 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 165.146 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.63 |
LogP (Chemaxon): | 1.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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