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Chemical ID: 7412099
Chemical ID:
7412099
Name [?]:
3-[5-[(3,4-dihydroxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
c1cc(cc(c1)N2C(=O)C(=Cc3ccc(c(c3)O)O)SC2=S)C(=O)O
InChi [?]:
InChI=1/C17H11NO5S2/c19-12-5-4-9(6-13(12)20)7-14-15(21)18(17(24)25-14)11-3-1-2-10(8-11)16(22)23/h1-8,19-20H,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,14,17,11,4,12,3,5,15,16,10,8,23,21,7,19,18,9,24,25,22,20/E:(22,23)/rA:25nCCCCCCNCOCCCCCCCCOOSCSCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s16;s15;s10;s7s20;d21;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11NO5S2 |
All Atoms: | 36 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.23682 |
Area: | 555.622 |
Solvation: | -4.65373 |
Coulombic: | -78.0013 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 373.405 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.62 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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