Molecule

ID:18246

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₂
Molecular Mass
201.65008
Exact Mass
201.05565631
Charge
0
InChI
InChI=1S/C9H12ClNO2/c1-12-4-5-13-9-3-2-7(11)6-8(9)10/h2-3,6H,4-5,11H2,1H3
InChIKey
XHJPYZKZJFXXDY-UHFFFAOYSA-N
Canonic Smiles
COCCOc1ccc(cc1Cl)N
Isomeric Smiles
c1(cc(N)ccc1OCCOC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5171727
LogD (pH = 7.4)
1.5433732
Log P
1.5437177
Molar Refractivity
53.0699
Polarizability
20.273724
Polar Surface Area
44.48
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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