Molecule

ID:33216

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃Cl₂N₃O
Molecular Mass
322.18922
Exact Mass
321.04356741
Charge
0
InChI
InChI=1S/C15H13Cl2N3O/c16-9-1-3-13-11(7-9)12-8-10(17)2-4-14(12)20(13)6-5-15(21)19-18/h1-4,7-8H,5-6,18H2,(H,19,21)
InChIKey
JMPSXEYKMMRZKX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CCn1c2ccc(cc2c2c1ccc(c2)Cl)Cl
Isomeric Smiles
n1(c2c(c3c1ccc(c3)Cl)cc(cc2)Cl)CCC(=O)NN
Calculated Properties
JChem
Acid pKa
11.855117
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1316903
LogD (pH = 7.4)
3.134183
Log P
3.134229
Molar Refractivity
85.0688
Polarizability
34.91209
Polar Surface Area
60.05
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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