Molecule

ID:11574

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-13(12(16)17)11-9(6-7-14-13)8-4-2-3-5-10(8)15-11/h2-5,14-15H,6-7H2,1H3,(H,16,17)
InChIKey
CNUNWGNKMNLSTM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(C)NCCc2c1[nH]c1c2cccc1
Isomeric Smiles
c12C(C(=O)O)(NCCc2c2c([nH]1)cccc2)C
Calculated Properties
JChem
Acid pKa
1.924939
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.7568014
LogD (pH = 7.4)
-0.7636812
Log P
-0.7569298
Molar Refractivity
64.1228
Polarizability
25.964233
Polar Surface Area
65.12
Rotatable Bonds
1
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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