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Chemical ID: 6614987
Chemical ID:
6614987
Name [?]:
2-(p-tolylmethylsulfanyl)-6-(2-thienyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILES [?]:
Cc1ccc(cc1)CSc2c(c(cc(n2)c3cccs3)C(F)(F)F)C#N
InChi [?]:
InChI=1/C19H13F3N2S2/c1-12-4-6-13(7-5-12)11-26-18-14(10-23)15(19(20,21)22)9-16(24-18)17-3-2-8-25-17/h2-9H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,3,7,4,6,19,13,25,8,2,5,11,12,14,16,10,21,22,23,24,26,15,20,9/E:(4,5)(6,7)(20,21,22)/rA:26nCCCCCCCCSCCCCCNCCCCSCFFFCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s14;d16;s17;d18;s16s19;s12;s21;s21;s21;s11;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13F3N2S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6319 |
Area: | 577.53 |
Solvation: | -2.80639 |
Coulombic: | -28.9659 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 390.447 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.18 |
LogP (Chemaxon): | 6.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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