Molecule

ID:15787

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO
Molecular Mass
185.65068
Exact Mass
185.06074169
Charge
0
InChI
InChI=1S/C9H12ClNO/c1-11-5-6-12-9-4-2-3-8(10)7-9/h2-4,7,11H,5-6H2,1H3
InChIKey
ZLHBSKXCIBNODG-UHFFFAOYSA-N
Canonic Smiles
CNCCOc1cccc(c1)Cl
Isomeric Smiles
c1cc(cc(c1)OCCNC)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.1170115
LogD (pH = 7.4)
-0.018287465
Log P
2.0552158
Molar Refractivity
50.0504
Polarizability
19.9194
Polar Surface Area
21.26
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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