Molecule

ID:46009

General Information
Structure
Molecular Formula
C₁₀H₁₂ClNO
Molecular Mass
197.66138
Exact Mass
197.06074169
Charge
0
InChI
InChI=1S/C10H12ClNO/c1-7-2-3-9(11)10(4-7)13-8-5-12-6-8/h2-4,8,12H,5-6H2,1H3
InChIKey
PYTJGYSTUIDPJV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1OC1CNC1)C
Isomeric Smiles
c1(OC2CNC2)c(ccc(c1)C)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.36958188
LogD (pH = 7.4)
1.2933452
Log P
2.4568794
Molar Refractivity
52.7928
Polarizability
20.971512
Polar Surface Area
21.26
Rotatable Bonds
2
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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