Molecule

ID:119548

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO₂
Molecular Mass
189.63938
Exact Mass
189.05565631
Charge
0
InChI
InChI=1S/C8H11NO2.ClH/c9-5-8(11)6-1-3-7(10)4-2-6;/h1-4,8,10-11H,5,9H2;1H
InChIKey
PUMZXCBVHLCWQG-UHFFFAOYSA-N
Canonic Smiles
NCC(c1ccc(cc1)O)O.Cl
Isomeric Smiles
c1(ccc(cc1)O)C(O)CN.Cl
Calculated Properties
JChem
Acid pKa
9.644497
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.7710192
LogD (pH = 7.4)
-1.5589272
Log P
-0.3244922
Molar Refractivity
42.4748
Polarizability
16.753094
Polar Surface Area
66.48
Rotatable Bonds
2
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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