Molecule

ID:69621

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₂
Molecular Mass
201.65008
Exact Mass
201.05565631
Charge
0
InChI
InChI=1S/C9H11NO2.ClH/c11-9(12)7-10-6-8-4-2-1-3-5-8;/h1-5,10H,6-7H2,(H,11,12);1H
InChIKey
BUZJPENZWLUHJD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNCc1ccccc1.Cl
Isomeric Smiles
C(=O)(CNCc1ccccc1)O.Cl
Calculated Properties
JChem
Acid pKa
2.0534189
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4613912
LogD (pH = 7.4)
-1.4630319
Log P
-1.4613519
Molar Refractivity
45.3906
Polarizability
17.88541
Polar Surface Area
49.33
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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