Molecule

ID:23122

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀Cl₂N₂O
Molecular Mass
281.1373
Exact Mass
280.01701831
Charge
0
InChI
InChI=1S/C13H10Cl2N2O/c14-10-4-2-1-3-9(10)13(18)17-8-5-6-11(15)12(16)7-8/h1-7H,16H2,(H,17,18)
InChIKey
GCQVLUMBRXTXKL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1Cl)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
C(=O)(c1c(Cl)cccc1)Nc1cc(c(cc1)Cl)N
Calculated Properties
JChem
Acid pKa
12.064648
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.444066
LogD (pH = 7.4)
3.4442823
Log P
3.444294
Molar Refractivity
75.9015
Polarizability
27.849825
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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