Molecule

ID:65898

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₄O₂
Molecular Mass
280.71022
Exact Mass
280.07270336
Charge
0
InChI
InChI=1S/C12H13ClN4O2/c13-12-15-10-9(2-1-8(7-18)14-10)11(16-12)17-3-5-19-6-4-17/h1-2,18H,3-7H2
InChIKey
NGSMFTZOLSDUKX-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc2c(n1)nc(nc2N1CCOCC1)Cl
Isomeric Smiles
c1c(nc2c(c1)c(nc(n2)Cl)N1CCOCC1)CO
Calculated Properties
JChem
Acid pKa
14.126426
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.2390679
LogD (pH = 7.4)
1.239068
Log P
1.239068
Molar Refractivity
73.8253
Polarizability
27.470587
Polar Surface Area
71.37
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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