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Chemical ID: 7132091
Chemical ID:
7132091
Name [?]:
3-(3-hydroxyphenyl)-5-(p-tolylmethylene)thiazolidine-2,4-dione
SMILES [?]:
Cc1ccc(cc1)C=C2C(=O)N(C(=O)S2)c3cccc(c3)O
InChi [?]:
InChI=1/C17H13NO3S/c1-11-5-7-12(8-6-11)9-15-16(20)18(17(21)22-15)13-3-2-4-14(19)10-13/h2-10,19H,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,19,3,7,4,6,8,21,2,5,16,20,9,10,13,12,22,11,14,15/E:(5,6)(7,8)/rA:22nCCCCCCCCCCONCOSCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s10;s12;d13;s9s13;s12;s16;d17;s18;d19;d16s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO3S |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.39296 |
Area: | 499.863 |
Solvation: | -3.10362 |
Coulombic: | -44.9261 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 311.356 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.17 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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