Molecule

ID:55874

General Information
Structure
Molecular Formula
C₈H₁₀ClNO₂
Molecular Mass
187.6235
Exact Mass
187.04000625
Charge
0
InChI
InChI=1S/C8H9NO2.ClH/c1-5-3-6(2)9-4-7(5)8(10)11;/h3-4H,1-2H3,(H,10,11);1H
InChIKey
LALMKYCSXJWFIT-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)ncc1C(=O)O.Cl
Isomeric Smiles
n1c(cc(c(c1)C(=O)O)C)C.Cl
Calculated Properties
JChem
Acid pKa
2.0682774
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6370174
LogD (pH = 7.4)
-1.4394764
Log P
-0.60166234
Molar Refractivity
40.79
Polarizability
15.305031
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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