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Chemical ID: 7132192
Chemical ID:
7132192
Name [?]:
3-(3-hydroxyphenyl)-5-[(2-nitrophenyl)methylene]thiazolidine-2,4-dione
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)N(C(=O)S2)c3cccc(c3)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H10N2O5S/c19-12-6-3-5-11(9-12)17-15(20)14(24-16(17)21)8-10-4-1-2-7-13(10)18(22)23/h1-9,19H
InChi Info:
AuxInfo=1/0/N:1,2,17,6,16,18,3,7,20,5,15,19,4,8,9,12,11,22,21,10,13,23,24,14/E:(22,23)/CRV:18.5/rA:24nCCCCCCCCCONCOSCCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s19;s4;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10N2O5S |
All Atoms: | 34 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.66577 |
Area: | 513.747 |
Solvation: | -8.1779 |
Coulombic: | -56.4864 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.327 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.51 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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