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Chemical ID: 6458459
Chemical ID:
6458459
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)CNC(=O)c2c(c3c(c4c(nc3s2)CCC4)C(F)(F)F)N
InChi [?]:
InChI=1/C20H18F3N3OS/c1-10-5-7-11(8-6-10)9-25-18(27)17-16(24)14-15(20(21,22)23)12-3-2-4-13(12)26-19(14)28-17/h5-8H,2-4,9,24H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,22,23,21,3,7,4,6,8,2,5,16,17,14,15,13,12,10,19,24,25,26,27,28,9,18,11,20/E:(5,6)(7,8)(21,22,23)/rA:28nCCCCCCCCNCOCCCCCCNCSCCCCFFFN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;d12;s13;s14;d15;s16;d17;d14s18;s12s19;s17;s21;s16s22;s15;s24;s24;s24;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18F3N3OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5613 |
Area: | 570.363 |
Solvation: | -2.69775 |
Coulombic: | -62.7917 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 405.438 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.99 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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