Molecule

ID:53812

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇Cl₂N₃O₂
Molecular Mass
318.19898
Exact Mass
317.06978216
Charge
0
InChI
InChI=1S/C13H17Cl2N3O2/c1-13(2,3)20-12(19)18-17-11(16)7-8-9(14)5-4-6-10(8)15/h4-6H,7H2,1-3H3,(H2,16,17)(H,18,19)
InChIKey
CRHXILHGLNMGHN-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\NC(=O)OC(C)(C)C)/Cc1c(Cl)cccc1Cl
Isomeric Smiles
c1ccc(c(c1Cl)C/C(=N/NC(=O)OC(C)(C)C)/N)Cl
Calculated Properties
JChem
Acid pKa
8.968675
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1572075
LogD (pH = 7.4)
3.1552744
Log P
3.1657705
Molar Refractivity
79.2717
Polarizability
30.807516
Polar Surface Area
76.71
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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