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Chemical ID: 7324749
Chemical ID:
7324749
Name [?]:
1-(2,5-dimethylphenyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILES [?]:
Cc1ccc(c(c1)C(=O)CSc2nnc(o2)c3ccc(c(c3)C)C)C
InChi [?]:
InChI=1/C20H20N2O2S/c1-12-5-6-14(3)17(9-12)18(23)11-25-20-22-21-19(24-20)16-8-7-13(2)15(4)10-16/h5-10H,11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,25,23,3,4,19,18,7,22,10,2,20,5,21,17,6,8,15,12,14,13,9,16,11/rA:25nCCCCCCCCOCSCNNCOCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s21;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O2S |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2131 |
Area: | 583.777 |
Solvation: | -2.38129 |
Coulombic: | -25.0659 |
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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