Molecule

ID:30397

General Information
Structure
Molecular Formula
C₁₄H₁₆N₂O₂
Molecular Mass
244.28904
Exact Mass
244.12117776
Charge
0
InChI
InChI=1S/C14H16N2O2/c1-10-13(8-14(17)18)11(2)16(15-10)9-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKey
BYCNUIJLVUTOPG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)nn(c1C)Cc1ccccc1
Isomeric Smiles
n1(nc(c(c1C)CC(=O)O)C)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
4.290777
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.79271114
LogD (pH = 7.4)
-0.9240543
Log P
1.8138256
Molar Refractivity
80.6228
Polarizability
26.206131
Polar Surface Area
55.12
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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