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Chemical ID: 7325338
Chemical ID:
7325338
Name [?]:
2-[[5-(p-tolyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)-ethanone
SMILES [?]:
Cc1ccc(cc1)c2nnc(o2)SCC(=O)c3cc(c(cc3C)C)C
InChi [?]:
InChI=1/C20H20N2O2S/c1-12-5-7-16(8-6-12)19-21-22-20(24-19)25-11-18(23)17-10-14(3)13(2)9-15(17)4/h5-10H,11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,25,23,3,7,4,6,21,18,14,2,20,19,22,5,17,15,8,11,9,10,16,12,13/E:(5,6)(7,8)/rA:25nCCCCCCCCNNCOSCCOCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O2S |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2243 |
Area: | 584.603 |
Solvation: | -2.39079 |
Coulombic: | -25.058 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.451 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.45 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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