Molecule

ID:6689

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClNO₂
Molecular Mass
203.66596
Exact Mass
203.07130637
Charge
0
InChI
InChI=1S/C9H13NO2.ClH/c1-12-9-6-7(4-5-10)2-3-8(9)11;/h2-3,6,11H,4-5,10H2,1H3;1H
InChIKey
AWRIOTVUTPLWLF-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccc(c(c1)OC)O.Cl
Isomeric Smiles
Cl.c1c(c(cc(c1)CCN)OC)O
Calculated Properties
JChem
Acid pKa
10.389796
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.082626
LogD (pH = 7.4)
-1.3664865
Log P
0.5270477
Molar Refractivity
47.7305
Polarizability
18.579695
Polar Surface Area
55.48
Rotatable Bonds
3
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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