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Chemical ID: 4508433
Chemical ID:
4508433
Name [?]:
3-[(4-methoxyphenyl)methyl]-5-propyl-1,2,4-oxadiazole
SMILES [?]:
CCCc1nc(no1)Cc2ccc(cc2)OC
InChi [?]:
InChI=1/C13H16N2O2/c1-3-4-13-14-12(15-17-13)9-10-5-7-11(16-2)8-6-10/h5-8H,3-4,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,3,11,15,12,14,9,10,13,6,4,5,7,16,8/E:(5,6)(7,8)/rA:17nCCCCNCNOCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;s4s7;s6;s9;s10;d11;s12;d13;d10s14;s13;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.02188 |
Area: | 437.491 |
Solvation: | -2.91539 |
Coulombic: | -18.7264 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 232.278 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.94 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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