Molecule

ID:122163

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-9-12(8-13(16)17)10(2)15(14-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,17)
InChIKey
MPWLWTMWAUYATE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)nn(c1C)c1ccccc1
Isomeric Smiles
n1(nc(c(c1C)CC(=O)O)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.3731685
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.84181684
LogD (pH = 7.4)
-0.90312976
Log P
1.8267636
Molar Refractivity
65.4685
Polarizability
25.117037
Polar Surface Area
55.12
Rotatable Bonds
3
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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