Molecule

ID:60332

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₃
Molecular Mass
272.29914
Exact Mass
272.11609238
Charge
0
InChI
InChI=1S/C15H16N2O3/c1-11-8-16-17(9-11)10-13-7-12(4-6-15(18)19)3-5-14(13)20-2/h3-9H,10H2,1-2H3,(H,18,19)/b6-4+
InChIKey
UNLQKFNVVXUHTM-GQCTYLIASA-N
Canonic Smiles
COc1ccc(cc1Cn1ncc(c1)C)/C=C/C(=O)O
Isomeric Smiles
c1cc(c(cc1/C=C/C(=O)O)Cn1ncc(c1)C)OC
Calculated Properties
JChem
Acid pKa
3.825171
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.95613265
LogD (pH = 7.4)
-0.61131847
Log P
2.544211
Molar Refractivity
88.0803
Polarizability
28.644262
Polar Surface Area
64.35
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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