Molecule

ID:107493

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClNO
Molecular Mass
187.66656
Exact Mass
187.07639175
Charge
0
InChI
InChI=1S/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H
InChIKey
DYWNLSQWJMTVGJ-UHFFFAOYSA-N
Canonic Smiles
OC(C([NH3+])C)c1ccccc1.[Cl-]
Isomeric Smiles
[Cl-].CC([NH3+])C(O)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.896164
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-2.0889428
LogD (pH = 7.4)
-1.0537072
Log P
0.8852543
Molar Refractivity
56.2055
Polarizability
17.935617
Polar Surface Area
47.87
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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