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Chemical ID: 4685633
Chemical ID:
4685633
Name [?]:
2-nitro-1-phenyl-ethanone
SMILES [?]:
c1ccc(cc1)C(=O)C[N+](=O)[O-]
InChi [?]:
InChI=1/C8H7NO3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,9,4,7,10,8,11,12/E:(2,3)(4,5)(11,12)/CRV:9.5/rA:12nCCCCCCCOCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7NO3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.61812 |
Area: | 326.327 |
Solvation: | -9.7763 |
Coulombic: | -15.335 |
Bond Count [?]
All: | 12 |
Single: | 7 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 165.146 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.62 |
LogP (Chemaxon): | 1.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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