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Chemical ID: 4381456
Chemical ID:
4381456
Name [?]:
2-[4-[(3-benzyl-2,4-dioxo-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
SMILES [?]:
c1ccc(cc1)CN2C(=O)C(=Cc3ccc(cc3)OCC(=O)O)SC2=O
InChi [?]:
InChI=1/C19H15NO5S/c21-17(22)12-25-15-8-6-13(7-9-15)10-16-18(23)20(19(24)26-16)11-14-4-2-1-3-5-14/h1-10H,11-12H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,14,18,15,17,12,7,20,13,4,16,11,21,9,25,8,22,23,10,26,19,24/E:(2,3)(4,5)(6,7)(8,9)(21,22)/rA:26nCCCCCCCNCOCCCCCCCCOCCOOSCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;d21;s21;s11;s8s24;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15NO5S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.16164 |
Area: | 564.885 |
Solvation: | -4.96048 |
Coulombic: | -63.6568 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 369.392 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.58 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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