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Chemical ID: 7968803
Chemical ID:
7968803
Name [?]:
6-(4-isobutylphenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
SMILES [?]:
CC(C)Cc1ccc(cc1)c2cc(c(c(=O)[nH]2)C#N)C(F)(F)F
InChi [?]:
InChI=1/C17H15F3N2O/c1-10(2)7-11-3-5-12(6-4-11)15-8-14(17(18,19)20)13(9-21)16(23)22-15/h3-6,8,10H,7H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,6,10,7,9,4,12,18,2,5,8,14,13,11,15,20,21,22,23,19,17,16/E:(1,2)(3,4)(5,6)(18,19,20)/rA:23nCCCCCCCCCCCCCCCONCNCFFF/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s14;d15;s11s15;s14;t18;s13;s20;s20;s20;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;-1.4333,-.5336,.0129;.7182,-.4975,-1.2568;2.1652,-.0794,-1.208;2.5483,1.1392,-1.7402;3.8708,1.5283,-1.6991;4.8246,.6889,-1.1183;4.4307,-.5398,-.5831;3.1038,-.9134,-.6261;6.2422,1.0983,-1.071;7.1768,.2568,-.499;8.5134,.6356,-.4515;8.8895,1.8682,-.9862;7.8994,2.7029,-1.5645;8.2126,3.7826,-2.0358;6.6147,2.3015,-1.598;10.2588,2.2856,-.9512;11.3451,2.6168,-.9235;9.5427,-.2729,.1701;10.8029,.3301,.0952;9.2142,-.5016,1.5106;9.5667,-1.4904,-.5185;
Chemical Details
Atom Count
Formula: | C12H13NO |
All Atoms: | 38 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.02948 |
Area: | 496.817 |
Solvation: | -3.39093 |
Coulombic: | -41.7511 |
Bond Count [?]
All: | 39 |
Single: | 32 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 320.309 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.3 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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