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Chemical ID: 6849988
Chemical ID:
6849988
Name [?]:
None
SMILES [?]:
CC(C)(C)C1CCc2c(sc3c2c(=O)n(nn3)CC(=O)Nc4ccccc4C(F)(F)F)C1
InChi [?]:
InChI=1/C22H23F3N4O2S/c1-21(2,3)12-8-9-13-16(10-12)32-19-18(13)20(31)29(28-27-19)11-17(30)26-15-7-5-4-6-14(15)22(23,24)25/h4-7,12H,8-11H2,1-3H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,3,4,25,24,26,23,6,7,32,18,5,8,27,22,9,19,12,11,13,2,28,29,30,31,21,17,16,15,20,14,10/E:(1,2,3)(23,24,25)/rA:32cCCCCCCCCCSCCCONNNCCONCCCCCCCFFFC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s28;s28;s28;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23F3N4O2S |
All Atoms: | 55 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4811 |
Area: | 636.668 |
Solvation: | -3.43561 |
Coulombic: | -55.6375 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 464.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.93 |
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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