Molecule

ID:14122

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₂
Molecular Mass
227.25852
Exact Mass
227.09462866
Charge
0
InChI
InChI=1S/C14H13NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H,16,17)
InChIKey
JYVPWMIZRISTEH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c2CCCCc2nc2c1cccc2
Isomeric Smiles
c1(c2c(nc3c1cccc3)CCCC2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7879217
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.196955
LogD (pH = 7.4)
-0.2352662
Log P
2.7426767
Molar Refractivity
64.2939
Polarizability
25.759182
Polar Surface Area
50.19
Rotatable Bonds
1
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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