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Chemical ID: 7324974
Chemical ID:
7324974
Name [?]:
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)ethanone
SMILES [?]:
Cc1ccc(cc1C)c2nnc(o2)SCC(=O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C20H18N2O4S/c1-12-3-4-15(9-13(12)2)19-21-22-20(26-19)27-11-16(23)14-5-6-17-18(10-14)25-8-7-24-17/h3-6,9-10H,7-8,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,3,4,19,20,26,25,6,23,15,2,7,18,5,16,21,22,9,12,10,11,17,27,24,13,14/rA:27nCCCCCCCCCNNCOSCCOCCCCCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;d11;s9s12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s25;s21s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O4S |
All Atoms: | 45 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7153 |
Area: | 603.065 |
Solvation: | -4.36131 |
Coulombic: | -39.7593 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.434 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.2 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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