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Chemical ID: 7007112
Chemical ID:
7007112
Name [?]:
2-[4-[(2,4-dioxo-3-phenyl-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
SMILES [?]:
c1ccc(cc1)N2C(=O)C(=Cc3ccc(cc3)OCC(=O)O)SC2=O
InChi [?]:
InChI=1/C18H13NO5S/c20-16(21)11-24-14-8-6-12(7-9-14)10-15-17(22)19(18(23)25-15)13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,13,17,14,16,11,19,12,4,15,10,20,8,24,7,21,22,9,25,18,23/E:(2,3)(4,5)(6,7)(8,9)(20,21)/rA:25nCCCCCCNCOCCCCCCCCOCCOOSCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;d20;s20;s10;s7s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13NO5S |
All Atoms: | 38 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.60298 |
Area: | 552.04 |
Solvation: | -5.19802 |
Coulombic: | -62.4232 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 355.366 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.44 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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