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Chemical ID: 4622310
Chemical ID:
4622310
Name [?]:
1-acetyl-3-[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-5-ylidene]-indolin-2-one
SMILES [?]:
CC(=O)N1c2ccccc2C(=C3C(=O)NC(=Nc4cccc(c4)C(F)(F)F)S3)C1=O
InChi [?]:
InChI=1/C20H12F3N3O3S/c1-10(27)26-14-8-3-2-7-13(14)15(18(26)29)16-17(28)25-19(30-16)24-12-6-4-5-11(9-12)20(21,22)23/h2-9H,1H3,(H,24,25,28)
InChi Info:
AuxInfo=1/1/N:1,8,7,20,21,19,9,6,23,2,22,18,10,5,11,12,13,29,16,24,25,26,27,17,15,4,3,14,30,28/E:(21,22,23)/rA:30nCCONCCCCCCCCCONCNCCCCCCCFFFSCO/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;s12s16;s4s11;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H12F3N3O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0157 |
Area: | 584.913 |
Solvation: | -3.60715 |
Coulombic: | -71.1751 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 431.389 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.9 |
LogP (Chemaxon): | 3.63 |
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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