Molecule

ID:29698

General Information
Structure
Molecular Formula
C₉H₁₄ClNO
Molecular Mass
187.66656
Exact Mass
187.07639175
Charge
0
InChI
InChI=1S/C9H13NO.ClH/c10-6-7-11-8-9-4-2-1-3-5-9;/h1-5H,6-8,10H2;1H
InChIKey
AFQMWBUNDONXED-UHFFFAOYSA-N
Canonic Smiles
NCCOCc1ccccc1.Cl
Isomeric Smiles
C(COCc1ccccc1)N.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.9310167
LogD (pH = 7.4)
-0.9549768
Log P
1.0520388
Molar Refractivity
45.5749
Polarizability
18.082447
Polar Surface Area
35.25
Rotatable Bonds
4
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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