Molecule

ID:16171

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO
Molecular Mass
185.65068
Exact Mass
185.06074169
Charge
0
InChI
InChI=1S/C9H11NO.ClH/c1-2-6-11-9-5-3-4-8(10)7-9;/h2-5,7H,1,6,10H2;1H
InChIKey
VXFFQUVZYWQDBJ-UHFFFAOYSA-N
Canonic Smiles
C=CCOc1cccc(c1)N.Cl
Isomeric Smiles
c1cc(cc(c1)N)OCC=C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7038397
LogD (pH = 7.4)
1.7177185
Log P
1.7178984
Molar Refractivity
46.3843
Polarizability
17.437782
Polar Surface Area
35.25
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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