Chemical ID: 6833604

Cc1cccc(c1C)OCC(=O)N2CCCCCC2
Chemical ID:
6833604
Name [?]:
1-azepan-1-yl-2-(2,3-dimethylphenoxy)-ethanone
SMILES [?]:
Cc1cccc(c1C)OCC(=O)N2CCCCCC2
InChi [?]:
InChI=1/C16H23NO2/c1-13-8-7-9-15(14(13)2)19-12-16(18)17-10-5-3-4-6-11-17/h7-9H,3-6,10-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,16,17,15,18,4,3,5,14,19,10,2,7,6,11,13,12,9/E:(3,4)(5,6)(10,11)/rA:19nCCCCCCCCOCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;d11;s11;s13;s14;s15;s16;s17;s13s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H23NO2
All Atoms:42
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:7.86754
Area:457.282
Solvation:-3.56452
Coulombic:-24.5818
Bond Count [?]
All:20
Single:16
Double:4
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:261.359
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.14
LogP (Chemaxon):3.02

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue