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Chemical ID: 4305077
Chemical ID:
4305077
Name [?]:
2-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
SMILES [?]:
CC(C)(C)c1ccc(cc1)c2nc(no2)c3ccccn3
InChi [?]:
InChI=1/C17H17N3O/c1-17(2,3)13-9-7-12(8-10-13)16-19-15(20-21-16)14-6-4-5-11-18-14/h4-11H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,18,19,17,7,9,6,10,20,8,5,16,13,11,2,21,12,14,15/E:(1,2,3)(7,8)(9,10)/rA:21nCCCCCCCCCCCNCNOCCCCCN/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5919 |
Area: | 488.385 |
Solvation: | -1.61774 |
Coulombic: | -21.0226 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 279.336 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.76 |
LogP (Chemaxon): | 4.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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