Molecule

ID:72329

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃O₃
Molecular Mass
245.66288
Exact Mass
245.05671894
Charge
0
InChI
InChI=1S/C9H12ClN3O3/c1-12-7(11)6(5(14)3-4-10)8(15)13(2)9(12)16/h3-4,11H2,1-2H3
InChIKey
DQGBMNFTLIHTDA-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)c1c(N)n(C)c(=O)n(c1=O)C
Isomeric Smiles
n1(c(=O)n(c(c(c1=O)C(=O)CCCl)N)C)C
Calculated Properties
JChem
Acid pKa
17.264145
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.21800321
LogD (pH = 7.4)
-0.2179142
Log P
-0.21791306
Molar Refractivity
67.7767
Polarizability
21.982857
Polar Surface Area
83.71
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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