Molecule

ID:37575

General Information
Structure
Molecular Formula
C₁₁H₁₄ClNO₃
Molecular Mass
243.68676
Exact Mass
243.06622099
Charge
0
InChI
InChI=1S/C11H13NO3.ClH/c13-11(14)8-12-5-6-15-10-4-2-1-3-9(10)7-12;/h1-4H,5-8H2,(H,13,14);1H
InChIKey
KMDHTTVCGHYVQX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1CCOc2c(C1)cccc2.Cl
Isomeric Smiles
C(=O)(O)CN1Cc2ccccc2OCC1.Cl
Calculated Properties
JChem
Acid pKa
1.344396
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6596338
LogD (pH = 7.4)
-1.6894399
Log P
-1.6594156
Molar Refractivity
55.1795
Polarizability
21.530586
Polar Surface Area
49.77
Rotatable Bonds
2
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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