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Chemical ID: 4104343
Chemical ID:
4104343
Name [?]:
None
SMILES [?]:
Cc1cc2ccccc2n3c1nnc3SCC(=O)Nc4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C20H15F3N4OS/c1-12-9-13-5-2-3-8-16(13)27-18(12)25-26-19(27)29-11-17(28)24-15-7-4-6-14(10-15)20(21,22)23/h2-10H,11H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,6,7,22,5,23,21,8,3,25,16,2,4,24,20,9,17,11,14,26,27,28,29,19,12,13,10,18,15/E:(21,22,23)/rA:29nCCCCCCCCCNCNNCSCCONCCCCCCCFFF/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s9;s2s10;d11;s12;s10d13;s14;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15F3N4OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2399 |
Area: | 588.32 |
Solvation: | -3.46809 |
Coulombic: | -51.9906 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 416.421 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.42 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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