Molecule

ID:114368

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₄O₂
Molecular Mass
290.70504
Exact Mass
290.05705329
Charge
0
InChI
InChI=1S/C13H11ClN4O2/c1-19-8-3-4-10(20-2)9(7-8)13-16-15-12-6-5-11(14)17-18(12)13/h3-7H,1-2H3
InChIKey
AGDBEZOOWVPWTJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1nnc2n1nc(Cl)cc2)OC
Isomeric Smiles
n12c(nnc1ccc(n2)Cl)c1c(ccc(c1)OC)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.226155
LogD (pH = 7.4)
2.2261703
Log P
2.2261705
Molar Refractivity
97.8839
Polarizability
28.802402
Polar Surface Area
61.54
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
No Data Available
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Molecule Details
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References
Bioactivity
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