Molecule

ID:22115

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c14-8-10-3-5-12(6-4-10)15-7-1-2-11(9-15)13(16)17/h3-6,11H,1-2,7,9H2,(H,16,17)
InChIKey
SFCZUCPTDYRUIK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)N1CCCC(C1)C(=O)O
Isomeric Smiles
c1c(ccc(c1)N1CC(CCC1)C(=O)O)C#N
Calculated Properties
JChem
Acid pKa
3.9744062
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6093504
LogD (pH = 7.4)
-1.0199976
Log P
2.166404
Molar Refractivity
64.4361
Polarizability
24.137472
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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