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Chemical ID: 6833604
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
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Experimental Annotations
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Descriptor Annotations
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