Molecule

ID:82155

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂Cl₃N₃O₂
Molecular Mass
348.61228
Exact Mass
346.99950968
Charge
0
InChI
InChI=1S/C13H12Cl3N3O2/c14-13(15,16)10(11-17-7-6-9(20)18-11)19-12(21)8-4-2-1-3-5-8/h1-7,10-11,17H,(H,18,20)(H,19,21)
InChIKey
KNHIOYRLOJIHEO-UHFFFAOYSA-N
Canonic Smiles
O=C1C=CNC(N1)C(C(Cl)(Cl)Cl)NC(=O)c1ccccc1
Isomeric Smiles
N1C(C(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)NC=CC1=O
Calculated Properties
JChem
Acid pKa
9.809154
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.8199402
LogD (pH = 7.4)
1.8184843
Log P
1.8199812
Molar Refractivity
82.8775
Polarizability
31.287518
Polar Surface Area
70.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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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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