Molecule

ID:53804

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃O₂
Molecular Mass
283.75392
Exact Mass
283.10875451
Charge
0
InChI
InChI=1S/C13H18ClN3O2/c1-13(2,3)19-12(18)17-16-11(15)8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H2,15,16)(H,17,18)
InChIKey
LNCQFLSZOPKRQA-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\NC(=O)OC(C)(C)C)/Cc1ccc(cc1)Cl
Isomeric Smiles
c1c(ccc(c1)C/C(=N/NC(=O)OC(C)(C)C)/N)Cl
Calculated Properties
JChem
Acid pKa
8.969152
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5465422
LogD (pH = 7.4)
2.551032
Log P
2.5617259
Molar Refractivity
74.4669
Polarizability
28.877348
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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