Molecule

ID:73064

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO₂
Molecular Mass
189.63938
Exact Mass
189.05565631
Charge
0
InChI
InChI=1S/C8H11NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H
InChIKey
CTENFNNZBMHDDG-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccc(c(c1)O)O.Cl
Isomeric Smiles
c1(c(ccc(c1)CCN)O)O.Cl
Calculated Properties
Provided by Enamine
CLogP
0.17
H Donor
3
Polar Surface Area
66.48
Rotatable Bonds
2
JChem
Polar Surface Area
66.48
H Donor
3
H Acceptors
3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Log P
0.19
LogD (pH = 5.5)
-2.19
LogD (pH = 7.4)
-1.11
Acid pKa
9.80
Molar Refractivity
43.25
Polarizability
16.61
LOG S
-0.26
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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