Molecule

ID:23913

General Information
Structure
Molecular Formula
C₁₄H₁₇ClN₂O₂
Molecular Mass
280.74998
Exact Mass
280.09785547
Charge
0
InChI
InChI=1S/C14H16N2O2.ClH/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12;/h3-6,12,15-16H,2,7-8H2,1H3;1H
InChIKey
RAARNKBGEZGYMA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1NCc2c(C1)c1ccccc1[nH]2.Cl
Isomeric Smiles
c12c3c([nH]c1CNC(C2)C(=O)OCC)cccc3.Cl
Calculated Properties
JChem
Acid pKa
15.374862
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6210399
LogD (pH = 7.4)
1.7804251
Log P
1.7828878
Molar Refractivity
68.9272
Polarizability
28.14813
Polar Surface Area
54.12
Rotatable Bonds
3
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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