Molecule

ID:28353

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O
Molecular Mass
220.65496
Exact Mass
220.0403406
Charge
0
InChI
InChI=1S/C11H9ClN2O/c1-8(15)9-6-13-14(7-9)11-4-2-10(12)3-5-11/h2-7H,1H3
InChIKey
IUTPSVNWIWQIDX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)n1ncc(c1)C(=O)C
Isomeric Smiles
c1(cn(nc1)c1ccc(cc1)Cl)C(=O)C
Calculated Properties
JChem
Acid pKa
15.196816
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2207484
LogD (pH = 7.4)
2.2207563
Log P
2.2207565
Molar Refractivity
59.6273
Polarizability
22.998812
Polar Surface Area
34.89
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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