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Chemical ID: 4409930
Chemical ID:
4409930
Name [?]:
2-[3-[[3-(3,4-dichlorophenyl)-2,4-dioxo-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILES [?]:
c1cc(cc(c1)OCC(=O)O)C=C2C(=O)N(C(=O)S2)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C18H11Cl2NO5S/c19-13-5-4-11(8-14(13)20)21-17(24)15(27-18(21)25)7-10-2-1-3-12(6-10)26-9-16(22)23/h1-8H,9H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,21,22,4,12,25,8,3,20,5,23,24,13,9,14,17,27,26,16,10,11,15,18,7,19/E:(22,23)/rA:27nCCCCCCOCCOOCCCONCOSCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s3;w12;s13;d14;s14;s16;d17;s13s17;s16;s20;d21;s22;d23;d20s24;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11Cl2NO5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2855 |
Area: | 615.554 |
Solvation: | -5.10341 |
Coulombic: | -62.49 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 424.255 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.68 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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