Molecule

ID:16581

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₂
Molecular Mass
213.66078
Exact Mass
213.05565631
Charge
0
InChI
InChI=1S/C10H12ClNO2/c11-8-10(13)12-6-7-14-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
InChIKey
KHBCOAPBKVRSFB-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCCOc1ccccc1
Isomeric Smiles
c1(OCCNC(=O)CCl)ccccc1
Calculated Properties
JChem
Acid pKa
12.953721
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3747811
LogD (pH = 7.4)
1.37478
Log P
1.3747811
Molar Refractivity
54.668
Polarizability
21.428122
Polar Surface Area
38.33
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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