Molecule

ID:74037

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-9-7-12(13(16)17)10(2)15(9)8-11-3-5-14-6-4-11/h3-7H,8H2,1-2H3,(H,16,17)
InChIKey
IHQUENCAKSKBOG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(n(c1C)Cc1ccncc1)C
Isomeric Smiles
n1(c(cc(c1C)C(=O)O)C)Cc1ccncc1
Calculated Properties
JChem
Acid pKa
3.3528733
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4082166
LogD (pH = 7.4)
-1.0493426
Log P
0.6989257
Molar Refractivity
65.7248
Polarizability
24.353085
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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