Molecule

ID:42542

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂Cl₂N₂O₃
Molecular Mass
327.16268
Exact Mass
326.02249761
Charge
0
InChI
InChI=1S/C14H12Cl2N2O3/c15-9-1-2-10(11(16)6-9)13(20)8-5-12(18-7-8)14(21)17-3-4-19/h1-2,5-7,18-19H,3-4H2,(H,17,21)
InChIKey
KUTBKVVXLJRQSB-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1[nH]cc(c1)C(=O)c1ccc(cc1Cl)Cl
Isomeric Smiles
c1(C(=O)c2c(cc(cc2)Cl)Cl)cc([nH]c1)C(=O)NCCO
Calculated Properties
JChem
Acid pKa
10.557665
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.024784
LogD (pH = 7.4)
2.024497
Log P
2.024788
Molar Refractivity
81.1468
Polarizability
30.699862
Polar Surface Area
82.19
Rotatable Bonds
5
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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