Molecule

ID:76262

General Information
Structure
Molecular Formula
C₉H₁₄ClNO₂
Molecular Mass
203.66596
Exact Mass
203.07130637
Charge
0
InChI
InChI=1S/C9H13NO2.ClH/c1-12-8-4-2-7(3-5-8)9(11)6-10;/h2-5,9,11H,6,10H2,1H3;1H
InChIKey
CDNSABGZBDLITM-UHFFFAOYSA-N
Canonic Smiles
NCC(c1ccc(cc1)OC)O.Cl
Isomeric Smiles
NCC(c1ccc(cc1)OC)O.Cl
Calculated Properties
JChem
Acid pKa
14.134369
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.6291072
LogD (pH = 7.4)
-1.4288625
Log P
0.31100804
Molar Refractivity
46.9571
Polarizability
18.666136
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
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References
Bioactivity
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