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Chemical ID: 7140076
Chemical ID:
7140076
Name [?]:
5-[(3,4-dihydroxyphenyl)methylene]-2-[2-(trifluoromethyl)phenyl]imino-thiazolidin-4-one
SMILES [?]:
c1ccc(c(c1)C(F)(F)F)N=C2NC(=O)C(=Cc3ccc(c(c3)O)O)S2
InChi [?]:
InChI=1/C17H11F3N2O3S/c18-17(19,20)10-3-1-2-4-11(10)21-16-22-15(25)14(26-16)8-9-5-6-12(23)13(24)7-9/h1-8,23-24H,(H,21,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,19,20,23,17,18,5,4,21,22,16,14,12,7,8,9,10,11,13,25,24,15,26/E:(18,19,20)/rA:26nCCCCCCCFFFNCNCOCCCCCCCCOOS/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s4;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;s21;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11F3N2O3S |
All Atoms: | 37 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.52349 |
Area: | 534.141 |
Solvation: | -4.83003 |
Coulombic: | -79.0023 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 380.342 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.63 |
LogP (Chemaxon): | 4.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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