Molecule

ID:39909

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClNO₂
Molecular Mass
211.6449
Exact Mass
211.04000625
Charge
0
InChI
InChI=1S/C10H10ClNO2/c11-8-3-1-7(2-4-8)9-5-12-10(13)6-14-9/h1-4,9H,5-6H2,(H,12,13)
InChIKey
BCNWIRMTWXDCOC-UHFFFAOYSA-N
Canonic Smiles
O=C1NCC(OC1)c1ccc(cc1)Cl
Isomeric Smiles
N1C(=O)COC(c2ccc(cc2)Cl)C1
Calculated Properties
JChem
Acid pKa
11.768155
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2360259
LogD (pH = 7.4)
1.2360096
Log P
1.2360262
Molar Refractivity
52.9346
Polarizability
20.763487
Polar Surface Area
38.33
Rotatable Bonds
1
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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