Molecule

ID:18378

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClNO₂
Molecular Mass
251.70876
Exact Mass
251.07130637
Charge
0
InChI
InChI=1S/C13H14ClNO2/c1-17-7-6-15-9-11(13(16)8-14)10-4-2-3-5-12(10)15/h2-5,9H,6-8H2,1H3
InChIKey
VPGJSFKUQFWLSF-UHFFFAOYSA-N
Canonic Smiles
COCCn1cc(c2c1cccc2)C(=O)CCl
Isomeric Smiles
c1(cn(c2c1cccc2)CCOC)C(=O)CCl
Calculated Properties
JChem
Acid pKa
14.997272
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3436997
LogD (pH = 7.4)
2.3436997
Log P
2.3436997
Molar Refractivity
68.2407
Polarizability
27.222202
Polar Surface Area
31.23
Rotatable Bonds
5
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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