Molecule

ID:45286

General Information
Structure
Molecular Formula
C₉H₁₄ClNO
Molecular Mass
187.66656
Exact Mass
187.07639175
Charge
0
InChI
InChI=1S/C9H13NO.ClH/c1-3-10-8-6-4-5-7-9(8)11-2;/h4-7,10H,3H2,1-2H3;1H
InChIKey
CAJFEKXHUYCQID-UHFFFAOYSA-N
Canonic Smiles
CCNc1ccccc1OC.Cl
Isomeric Smiles
c1(c(OC)cccc1)NCC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4458603
LogD (pH = 7.4)
1.6419833
Log P
1.6451607
Molar Refractivity
47.4636
Polarizability
17.675182
Polar Surface Area
21.26
Rotatable Bonds
3
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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