Molecule

ID:80972

General Information
Structure
Molecular Formula
C₉H₁₁Cl₃N₂O₂
Molecular Mass
285.55484
Exact Mass
283.98861064
Charge
0
InChI
InChI=1S/C9H11Cl3N2O2/c10-4-7(15)13-14-9(16)6-3-1-2-5(6)8(11)12/h1-2,5-6,8H,3-4H2,(H,13,15)(H,14,16)
InChIKey
RKESAPPEQAAMQG-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NNC(=O)C1CC=CC1C(Cl)Cl
Isomeric Smiles
N(C(=O)C1C(C(Cl)Cl)C=CC1)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
6.869304
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.045791
LogD (pH = 7.4)
0.55640745
Log P
1.0618536
Molar Refractivity
64.3634
Polarizability
24.506834
Polar Surface Area
58.2
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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