Molecule

ID:58064

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClNO₂
Molecular Mass
227.68736
Exact Mass
227.07130637
Charge
0
InChI
InChI=1S/C11H14ClNO2/c1-15-10-4-2-3-9(7-10)5-6-13-11(14)8-12/h2-4,7H,5-6,8H2,1H3,(H,13,14)
InChIKey
HPHJTWKPQRPOLN-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCCc1cccc(c1)OC
Isomeric Smiles
C(=O)(NCCc1cc(OC)ccc1)CCl
Calculated Properties
JChem
Acid pKa
13.110989
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5861946
LogD (pH = 7.4)
1.5861938
Log P
1.5861946
Molar Refractivity
59.9466
Polarizability
23.258705
Polar Surface Area
38.33
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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