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Chemical ID: 6350726
Chemical ID:
6350726
Name [?]:
5-methyl-N-nonyl-3-phenyl-isoxazole-4-carboxamide
SMILES [?]:
CCCCCCCCCNC(=O)c1c(onc1c2ccccc2)C
InChi [?]:
InChI=1/C20H28N2O2/c1-3-4-5-6-7-8-12-15-21-20(23)18-16(2)24-22-19(18)17-13-10-9-11-14-17/h9-11,13-14H,3-8,12,15H2,1-2H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,24,2,3,4,5,6,7,21,20,22,8,19,23,9,14,18,13,17,11,10,16,12,15/E:(10,11)(13,14)/rA:24nCCCCCCCCCNCOCCONCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;d11;s11;d13;s14;s15;s13d16;s17;s18;d19;s20;d21;d18s22;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N2O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8951 |
Area: | 610.396 |
Solvation: | -2.36481 |
Coulombic: | -28.6117 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 328.449 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.36 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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