Molecule

ID:102402

General Information
Structure
Molecular Formula
C₈H₁₂ClNO₂
Molecular Mass
189.63938
Exact Mass
189.05565631
Charge
0
InChI
InChI=1S/C8H11NO2.ClH/c1-5-7(4-10)3-9-6(2)8(5)11;/h3,10-11H,4H2,1-2H3;1H
InChIKey
QZKKOQQIVLXUEI-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc(c(c1C)O)C.Cl
Isomeric Smiles
Cl.Cc1ncc(CO)c(C)c1O
Calculated Properties
JChem
Acid pKa
9.408002
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6896564
LogD (pH = 7.4)
0.25206813
Log P
0.32944986
Molar Refractivity
42.3306
Polarizability
16.03009
Polar Surface Area
53.35
Rotatable Bonds
1
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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