Molecule

ID:14059

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₂
Molecular Mass
257.32756
Exact Mass
257.14157885
Charge
0
InChI
InChI=1S/C16H19NO2/c1-9(2)15-12-5-3-4-11(12)13-8-10(16(18)19)6-7-14(13)17-15/h3-4,6-9,11-12,15,17H,5H2,1-2H3,(H,18,19)
InChIKey
IPGTXKITVRJXEC-UHFFFAOYSA-N
Canonic Smiles
CC(C1Nc2ccc(cc2C2C1CC=C2)C(=O)O)C
Isomeric Smiles
c12C3C(C(Nc1ccc(c2)C(=O)O)C(C)C)CC=C3
Calculated Properties
JChem
Acid pKa
4.728758
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2831612
LogD (pH = 7.4)
0.511112
Log P
3.0218444
Molar Refractivity
77.7686
Polarizability
28.660309
Polar Surface Area
49.33
Rotatable Bonds
2
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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