Molecule

ID:70400

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₂
Molecular Mass
213.66078
Exact Mass
213.05565631
Charge
0
InChI
InChI=1S/C10H11NO2.ClH/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9;/h1-4,9,11H,5-6H2,(H,12,13);1H
InChIKey
PMPYPSNDPNMYIO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1NCCc2c1cccc2.Cl
Isomeric Smiles
C1(NCCc2ccccc12)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
1.790513
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2093581
LogD (pH = 7.4)
-1.213132
Log P
-1.2094164
Molar Refractivity
48.4455
Polarizability
18.919699
Polar Surface Area
49.33
Rotatable Bonds
1
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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