Molecule

ID:42360

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂Cl₂N₂O
Molecular Mass
247.12108
Exact Mass
246.03266837
Charge
0
InChI
InChI=1S/C10H12Cl2N2O/c1-10(2,6-11)9(15)14-7-4-3-5-13-8(7)12/h3-5H,6H2,1-2H3,(H,14,15)
InChIKey
ZTRFYWRMGIMLRY-UHFFFAOYSA-N
Canonic Smiles
ClCC(C(=O)Nc1cccnc1Cl)(C)C
Isomeric Smiles
C(=O)(C(CCl)(C)C)Nc1c(nccc1)Cl
Calculated Properties
JChem
Acid pKa
11.595778
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6908567
LogD (pH = 7.4)
2.6908364
Log P
2.6908627
Molar Refractivity
63.1583
Polarizability
23.665758
Polar Surface Area
41.99
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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