Molecule

ID:30898

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₂
Molecular Mass
252.69682
Exact Mass
252.06655535
Charge
0
InChI
InChI=1S/C12H12N2O2.ClH/c1-9-13-7-8-14(9)11(12(15)16)10-5-3-2-4-6-10;/h2-8,11H,1H3,(H,15,16);1H
InChIKey
IEEDVYHUHSEKOU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(n1ccnc1C)c1ccccc1.Cl
Isomeric Smiles
n1(c(ncc1)C)C(C(=O)O)c1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
3.7844474
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.31430537
LogD (pH = 7.4)
-0.035664473
Log P
0.2961703
Molar Refractivity
58.7927
Polarizability
22.693014
Polar Surface Area
55.12
Rotatable Bonds
3
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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