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Chemical ID: 4424691
Chemical ID:
4424691
Name [?]:
5-[(4-hydroxy-3-nitro-phenyl)methylene]-3-(2-methoxyphenyl)-thiazolidine-2,4-dione
SMILES [?]:
COc1ccccc1N2C(=O)C(=Cc3ccc(c(c3)[N+](=O)[O-])O)SC2=O
InChi [?]:
InChI=1/C17H12N2O6S/c1-25-14-5-3-2-4-11(14)18-16(21)15(26-17(18)22)9-10-6-7-13(20)12(8-10)19(23)24/h2-9,20H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,4,15,16,19,13,14,8,18,17,3,12,10,25,9,20,23,11,26,21,22,2,24/E:(23,24)/CRV:19.5/rA:26nCOCCCCCCNCOCCCCCCCCN+OO-OSCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;d20;s20;s17;s12;s9s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N2O6S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.88305 |
Area: | 547.396 |
Solvation: | -10.8019 |
Coulombic: | -61.8819 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 372.353 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.06 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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