Molecule

ID:88478

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClNO₂
Molecular Mass
213.66078
Exact Mass
213.05565631
Charge
0
InChI
InChI=1S/C10H11NO2.ClH/c1-13-6-2-3-7-8(4-6)9(11)5-10(7)12;/h2-4,9H,5,11H2,1H3;1H
InChIKey
NLVNWEQSTNQMES-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)C(N)CC2=O.Cl
Isomeric Smiles
O=C1c2c(cc(cc2)OC)C(C1)N.Cl
Calculated Properties
JChem
Acid pKa
15.195645
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.366737
LogD (pH = 7.4)
-0.960902
Log P
0.49709934
Molar Refractivity
49.2079
Polarizability
19.212234
Polar Surface Area
52.32
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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