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Chemical ID: 4380389
Chemical ID:
4380389
Name [?]:
5-(1-adamantyl)-3-(m-tolyl)-1,2,4-oxadiazole
SMILES [?]:
Cc1cccc(c1)c2nc(on2)C34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C19H22N2O/c1-12-3-2-4-16(5-12)17-20-18(22-21-17)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15H,6-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,3,5,7,16,19,21,18,14,22,2,17,15,20,6,8,10,13,9,12,11/E:(6,7,8)(9,10,11)(13,14,15)/rA:22nCCCCCCCCNCONCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d8s11;s10;s13;s14;s15;s16;s13s17;s17;s19;s15s20;s13s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N2O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7528 |
Area: | 471.671 |
Solvation: | -1.03899 |
Coulombic: | -14.9886 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 294.391 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 5.78 |
LogP (Chemaxon): | 5.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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