Molecule

ID:72330

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃O₃
Molecular Mass
245.66288
Exact Mass
245.05671894
Charge
0
InChI
InChI=1S/C9H12ClN3O3/c1-4(10)6(14)5-7(11)12(2)9(16)13(3)8(5)15/h4H,11H2,1-3H3
InChIKey
BFRSUNXCACCUHG-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)c1c(N)n(C)c(=O)n(c1=O)C)Cl
Isomeric Smiles
n1(c(=O)n(c(c(c1=O)C(=O)C(C)Cl)N)C)C
Calculated Properties
JChem
Acid pKa
15.764716
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.11375721
LogD (pH = 7.4)
0.11383743
Log P
0.11383845
Molar Refractivity
67.5712
Polarizability
21.9859
Polar Surface Area
83.71
Rotatable Bonds
2
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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