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Chemical ID: 3886208
Chemical ID:
3886208
Name [?]:
None
SMILES [?]:
Cc1cc(c2c(c1)cc(c3n2c(nn3)SCC(=O)Nc4cccc(c4)C(F)(F)F)C)C
InChi [?]:
InChI=1/C22H19F3N4OS/c1-12-7-13(2)19-15(8-12)9-14(3)20-27-28-21(29(19)20)31-11-18(30)26-17-6-4-5-16(10-17)22(23,24)25/h4-10H,11H2,1-3H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,31,30,22,23,21,3,7,8,25,16,2,4,9,6,24,20,17,5,10,12,26,27,28,29,19,14,13,11,18,15/E:(23,24,25)/rA:31nCCCCCCCCCCNCNNSCCONCCCCCCCFFFCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;s5s10;s11;d12;d10s13;s12;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s26;s26;s26;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19F3N4OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1517 |
Area: | 625.369 |
Solvation: | -3.48253 |
Coulombic: | -51.6071 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 444.474 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.08 |
LogP (Chemaxon): | 6.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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