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Chemical ID: 6845844
Chemical ID:
6845844
Name [?]:
2-[2-[[3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)N(C(=S)S2)c3ccc4c(c3)OCCO4)OCC(=O)[O-]
InChi [?]:
InChI=1/C20H15NO6S2/c22-18(23)11-27-14-4-2-1-3-12(14)9-17-19(24)21(20(28)29-17)13-5-6-15-16(10-13)26-8-7-25-15/h1-6,9-10H,7-8,11H2,(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,16,17,23,22,7,20,26,5,15,4,18,19,8,27,9,12,11,28,29,10,24,21,25,13,14/E:(22,23)/rA:29nCCCCCCCCCONCSSCCCCCCOCCOOCCOO-/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s4;s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14NO6S2- |
All Atoms: | 43 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.2676 |
Area: | 617.805 |
Solvation: | -46.7127 |
Coulombic: | -43.1923 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 428.46 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 1.83 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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