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Chemical ID: 6034225
Chemical ID:
6034225
Name [?]:
1-[2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)thiazolidin-3-yl]-2-(4-methoxyphenyl)-ethanone
SMILES [?]:
COc1ccc(cc1)CC(=O)N2CCSC2c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C20H21NO4S/c1-23-16-5-2-14(3-6-16)12-19(22)21-8-11-26-20(21)15-4-7-17-18(13-15)25-10-9-24-17/h2-7,13,20H,8-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,18,4,8,19,13,25,24,14,9,22,6,17,3,20,21,10,16,12,11,2,26,23,15/E:(2,3)(5,6)/rA:26cCOCCCCCCCCONCCSCCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s12s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s24;s20s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21NO4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.24204 |
Area: | 566.408 |
Solvation: | -5.91817 |
Coulombic: | -40.5221 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 371.451 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.13 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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