Molecule

ID:30452

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₂O₂
Molecular Mass
226.65954
Exact Mass
226.05090528
Charge
0
InChI
InChI=1S/C10H10N2O2.ClH/c1-7(10(13)14)12-6-11-8-4-2-3-5-9(8)12;/h2-7H,1H3,(H,13,14);1H
InChIKey
AMZUAAZMVMIKPW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(n1cnc2c1cccc2)C.Cl
Isomeric Smiles
n1(cnc2c1cccc2)C(C(=O)O)C.Cl
Calculated Properties
JChem
Acid pKa
3.9908705
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.27050433
LogD (pH = 7.4)
-1.2042215
Log P
0.42770222
Molar Refractivity
50.4437
Polarizability
20.673595
Polar Surface Area
55.12
Rotatable Bonds
2
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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