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Chemical ID: 4786609
Chemical ID:
4786609
Name [?]:
3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-phenyl-1,2,4-oxadiazole
SMILES [?]:
Cc1cc(n(n1)CCc2nc(on2)c3ccccc3)C
InChi [?]:
InChI=1/C15H16N4O/c1-11-10-12(2)19(17-11)9-8-14-16-15(20-18-14)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,17,16,18,15,19,8,7,3,2,4,14,9,11,10,6,13,5,12/E:(4,5)(6,7)/rA:20nCCCCNNCCCNCONCCCCCCC/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s9;d10;s11;d9s12;s11;s14;d15;s16;d17;d14s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N4O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.77911 |
Area: | 485.368 |
Solvation: | -2.3551 |
Coulombic: | -16.0501 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 268.314 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.99 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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