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Chemical ID: 6473927
Chemical ID:
6473927
Name [?]:
1-(2,5-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
SMILES [?]:
Cc1ccc(c(c1)C(=O)CSc2nnc(o2)c3ccccc3)C
InChi [?]:
InChI=1/C18H16N2O2S/c1-12-8-9-13(2)15(10-12)16(21)11-23-18-20-19-17(22-18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,20,19,21,18,22,3,4,7,10,2,5,17,6,8,15,12,14,13,9,16,11/E:(4,5)(6,7)/rA:23nCCCCCCCCOCSCNNCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1506 |
Area: | 541.348 |
Solvation: | -2.38313 |
Coulombic: | -25.5513 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 324.398 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.58 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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