Molecule

ID:20152

General Information
Structure
Molecular Formula
C₁₃H₁₄ClNO₂
Molecular Mass
251.70876
Exact Mass
251.07130637
Charge
0
InChI
InChI=1S/C13H13NO2.ClH/c1-15-11-6-8-13(9-7-11)16-12-4-2-10(14)3-5-12;/h2-9H,14H2,1H3;1H
InChIKey
WYGDSMFJNISZPK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Oc1ccc(cc1)N.Cl
Isomeric Smiles
O(c1ccc(N)cc1)c1ccc(cc1)OC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.464635
LogD (pH = 7.4)
2.4866476
Log P
2.4869359
Molar Refractivity
63.4624
Polarizability
24.31542
Polar Surface Area
44.48
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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