Molecule

ID:124708

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-8(2)9-3-5-10(6-4-9)12-11(13(16)17)7-14-15-12/h3-8H,1-2H3,(H,14,15)(H,16,17)
InChIKey
NDTGLPISIGZOKS-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)c1n[nH]cc1C(=O)O)C
Isomeric Smiles
c1(c(n[nH]c1)c1ccc(cc1)C(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3848162
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0956693
LogD (pH = 7.4)
-0.19747345
Log P
3.2130976
Molar Refractivity
65.9566
Polarizability
25.864223
Polar Surface Area
65.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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