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Chemical ID: 7086975
Chemical ID:
7086975
Name [?]:
1-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILES [?]:
Cc1c(c(nn1C(=O)C)C(F)(F)F)[N+](=O)[O-]
InChi [?]:
InChI=1/C7H6F3N3O3/c1-3-5(13(15)16)6(7(8,9)10)11-12(3)4(2)14/h1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,2,7,3,4,10,11,12,13,5,6,14,8,15,16/E:(8,9,10)(15,16)/CRV:13.5/rA:16nCCCCNNCOCCFFFN+OO-/rB:s1;d2;s3;d4;s2s5;s6;d7;s7;s4;s10;s10;s10;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6F3N3O3 |
All Atoms: | 22 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.19248 |
Area: | 359.768 |
Solvation: | -7.80172 |
Coulombic: | -41.7422 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 237.136 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.53 |
LogP (Chemaxon): | 1.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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