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Chemical ID: 6034609
Chemical ID:
6034609
Name [?]:
1-(2-benzo[1,3]dioxol-5-ylthiazolidin-3-yl)-2-(4-methoxyphenyl)-ethanone
SMILES [?]:
COc1ccc(cc1)CC(=O)N2CCSC2c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C19H19NO4S/c1-22-15-5-2-13(3-6-15)10-18(21)20-8-9-25-19(20)14-4-7-16-17(11-14)24-12-23-16/h2-7,11,19H,8-10,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,18,4,8,19,13,14,9,22,24,6,17,3,20,21,10,16,12,11,2,25,23,15/E:(2,3)(5,6)/rA:25cCOCCCCCCCCONCCSCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s12s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19NO4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.04664 |
Area: | 551.063 |
Solvation: | -5.72992 |
Coulombic: | -40.5559 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 357.424 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.27 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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