Molecule

ID:40466

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClN₅O
Molecular Mass
289.72028
Exact Mass
289.07303771
Charge
0
InChI
InChI=1S/C13H12ClN5O/c1-8(20-10-4-2-3-9(14)7-10)11-5-6-16-13-17-12(15)18-19(11)13/h2-8H,1H3,(H2,15,18)
InChIKey
PLLDZKCQZUJJFR-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)OC(c1ccnc2n1nc(n2)N)C
Isomeric Smiles
n12c(nc(n2)N)nccc1C(Oc1cc(Cl)ccc1)C
Calculated Properties
JChem
Acid pKa
14.8344965
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.5698116
LogD (pH = 7.4)
2.569835
Log P
2.5698354
Molar Refractivity
88.4282
Polarizability
28.514128
Polar Surface Area
78.33
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
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Molecule Details
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References
Bioactivity
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