Molecule

ID:22112

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c14-9-11-3-1-2-4-12(11)15-7-5-10(6-8-15)13(16)17/h1-4,10H,5-8H2,(H,16,17)
InChIKey
UPPMSPCFXVKLNW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccccc1N1CCC(CC1)C(=O)O
Isomeric Smiles
c1(ccccc1C#N)N1CCC(CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7708445
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.16511934
LogD (pH = 7.4)
-1.3130497
Log P
1.7531936
Molar Refractivity
64.5901
Polarizability
24.139645
Polar Surface Area
64.33
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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