Molecule

ID:118876

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₂
Molecular Mass
213.66078
Exact Mass
213.05565631
Charge
0
InChI
InChI=1S/C10H12ClNO2/c1-14-9-4-2-8(3-5-9)12-10(13)6-7-11/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey
ZVNNQFDBJXKWOE-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1ccc(cc1)OC
Isomeric Smiles
C(=O)(Nc1ccc(cc1)OC)CCCl
Calculated Properties
JChem
Acid pKa
14.72512
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8276415
LogD (pH = 7.4)
1.8276415
Log P
1.8276415
Molar Refractivity
56.8368
Polarizability
21.412203
Polar Surface Area
38.33
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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