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Chemical ID: 6636135
Chemical ID:
6636135
Name [?]:
2-methyl-5-(trifluoromethyl)-1H-quinolin-4-one
SMILES [?]:
Cc1cc(=O)c2c(cccc2[nH]1)C(F)(F)F
InChi [?]:
InChI=1/C11H8F3NO/c1-6-5-9(16)10-7(11(12,13)14)3-2-4-8(10)15-6/h2-5H,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,9,8,10,3,2,7,11,4,6,13,14,15,16,12,5/E:(12,13,14)/rA:16nCCCCOCCCCCCNCFFF/rB:s1;d2;s3;d4;s4;s6;d7;s8;d9;d6s10;s2s11;s7;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8F3NO |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.74609 |
Area: | 341.763 |
Solvation: | -2.79797 |
Coulombic: | -36.9131 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 227.183 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.95 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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