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Chemical ID: 6266855
Chemical ID:
6266855
Name [?]:
N-[4-(4-ethoxyphenyl)-5-methyl-thiazol-2-yl]-2,5-dioxabicyclo[4.4.0]deca-7,9,11-triene-8-carboxamide
SMILES [?]:
CCOc1ccc(cc1)c2c(sc(n2)NC(=O)c3ccc4c(c3)OCCO4)C
InChi [?]:
InChI=1/C21H20N2O4S/c1-3-25-16-7-4-14(5-8-16)19-13(2)28-21(22-19)23-20(24)15-6-9-17-18(12-15)27-11-10-26-17/h4-9,12H,3,10-11H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,28,2,6,8,19,5,9,20,26,25,23,11,7,18,4,21,22,10,16,13,14,15,17,3,27,24,12/E:(4,5)(7,8)/rA:28nCCOCCCCCCCCSCNNCOCCCCCCOCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s13;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s25;s21s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1271 |
Area: | 611.551 |
Solvation: | -5.16164 |
Coulombic: | -51.0635 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 396.461 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.64 |
LogP (Chemaxon): | 3.85 |
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.
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