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Chemical ID: 6883277
Chemical ID:
6883277
Name [?]:
2-(5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
c1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C21H14F3N3O2S/c22-21(23,24)14-7-4-8-15(9-14)26-17(28)10-27-12-25-19-18(20(27)29)16(11-30-19)13-5-2-1-3-6-13/h1-9,11-12H,10H2,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,3,5,24,22,26,17,8,15,4,25,21,7,18,11,10,12,27,28,29,30,16,20,14,19,13,9/E:(2,3)(5,6)(22,23,24)/rA:30nCCCCCCCCSCCCONCNCCONCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14F3N3O2S |
All Atoms: | 44 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4483 |
Area: | 594.943 |
Solvation: | -4.42526 |
Coulombic: | -61.9219 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 429.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.71 |
LogP (Chemaxon): | 4.61 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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