Chemical ID: 4692973

COc1ccc(cc1)CN2c3ccccc3CCCC2=O
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

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Descriptor Annotations

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