Molecule

ID:55729

General Information
Structure
Molecular Formula
C₁₃H₁₅ClN₂O₂
Molecular Mass
266.7234
Exact Mass
266.08220541
Charge
0
InChI
InChI=1S/C13H14N2O2.ClH/c1-3-17-13(16)11-9(2)14-15-12(11)10-7-5-4-6-8-10;/h4-8H,3H2,1-2H3,(H,14,15);1H
InChIKey
POYOVVDBKHZHMU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)n[nH]c1c1ccccc1.Cl
Isomeric Smiles
c1(c([nH]nc1C)c1ccccc1)C(=O)OCC.Cl
Calculated Properties
JChem
Acid pKa
8.977592
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3360085
LogD (pH = 7.4)
2.3252528
Log P
2.3363113
Molar Refractivity
66.1245
Polarizability
26.118479
Polar Surface Area
54.98
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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