Molecule

ID:57608

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-4-11-8(2)14-15(9(11)3)7-10-5-6-12(18-10)13(16)17/h5-6H,4,7H2,1-3H3,(H,16,17)
InChIKey
FHUYGHOLQLWVFS-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)nn(c1C)Cc1ccc(o1)C(=O)O
Isomeric Smiles
c1(ccc(o1)Cn1c(c(c(n1)C)CC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8752868
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.28409985
LogD (pH = 7.4)
-1.4032335
Log P
1.3925823
Molar Refractivity
78.482
Polarizability
24.870289
Polar Surface Area
68.26
Rotatable Bonds
4
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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