Molecule

ID:114066

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-7-4-9(3)10(5-8(7)2)11-6-12(13(16)17)15-14-11/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKey
MXSQCTXNKKEECE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(cc1c1n[nH]c(c1)C(=O)O)C
Isomeric Smiles
c1(cc(n[nH]1)c1cc(c(cc1C)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4913125
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4234188
LogD (pH = 7.4)
0.049079407
Log P
3.4283538
Molar Refractivity
66.7669
Polarizability
25.70913
Polar Surface Area
65.98
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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