Molecule

ID:15567

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂O₂
Molecular Mass
238.67024
Exact Mass
238.05090528
Charge
0
InChI
InChI=1S/C11H10N2O2.ClH/c14-10(15)8-13-7-6-12-11(13)9-4-2-1-3-5-9;/h1-7H,8H2,(H,14,15);1H
InChIKey
NKCYTDTVDFLOOR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ccnc1c1ccccc1.Cl
Isomeric Smiles
c1nc(n(c1)CC(=O)O)c1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
4.057694
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.27534634
LogD (pH = 7.4)
-0.87286764
Log P
0.3438759
Molar Refractivity
65.0957
Polarizability
21.596863
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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