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Chemical ID: 7115015
Chemical ID:
7115015
Name [?]:
3-[5-[(4-hydroxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
c1cc(cc(c1)N2C(=O)C(=Cc3ccc(cc3)O)SC2=S)C(=O)O
InChi [?]:
InChI=1/C17H11NO4S2/c19-13-6-4-10(5-7-13)8-14-15(20)18(17(23)24-14)12-3-1-2-11(9-12)16(21)22/h1-9,19H,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,17,14,16,11,4,12,3,5,15,10,8,22,20,7,18,9,23,24,21,19/E:(4,5)(6,7)(21,22)/rA:24nCCCCCCNCOCCCCCCCCOSCSCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s15;s10;s7s19;d20;s3;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11NO4S2 |
All Atoms: | 35 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0642 |
Area: | 540.917 |
Solvation: | -3.45875 |
Coulombic: | -62.6481 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 357.406 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.6 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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