ChemDB: Chemical Search
Download
Chemical ID: 4692973
Chemical ID:
4692973
Name [?]:
2-[(4-methoxyphenyl)methyl]-2-azabicyclo[5.4.0]undeca-8,10,12-trien-3-one
SMILES [?]:
COc1ccc(cc1)CN2c3ccccc3CCCC2=O
InChi [?]:
InChI=1/C18H19NO2/c1-21-16-11-9-14(10-12-16)13-19-17-7-3-2-5-15(17)6-4-8-18(19)20/h2-3,5,7,9-12H,4,6,8,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,18,15,17,12,19,5,7,4,8,9,6,16,3,11,20,10,21,2/E:(9,10)(11,12)/rA:21nCOCCCCCCCNCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s18;s10s19;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19NO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.34362 |
Area: | 457.213 |
Solvation: | -3.08671 |
Coulombic: | -24.5793 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 281.349 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.08 |
LogP (Chemaxon): | 3.26 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|