Molecule

ID:32198

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClNO
Molecular Mass
187.66656
Exact Mass
187.07639175
Charge
0
InChI
InChI=1S/C9H13NO.ClH/c1-2-9(10)7-3-5-8(11)6-4-7;/h3-6,9,11H,2,10H2,1H3;1H
InChIKey
RBZSZQKNTDZIHA-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)O)N.Cl
Isomeric Smiles
c1(ccc(cc1)O)C(N)CC.Cl
Calculated Properties
JChem
Acid pKa
9.176548
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.2667333
LogD (pH = 7.4)
-0.45698026
Log P
0.96907794
Molar Refractivity
45.4551
Polarizability
17.992126
Polar Surface Area
46.25
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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