Molecule

ID:55429

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₆O
Molecular Mass
292.72422
Exact Mass
292.08393675
Charge
0
InChI
InChI=1S/C12H12N6O.ClH/c13-6-9-14-11-10(12(19)15-9)16-17-18(11)7-8-4-2-1-3-5-8;/h1-5H,6-7,13H2,(H,14,15,19);1H
InChIKey
ULSYYZCXCDJJOX-UHFFFAOYSA-N
Canonic Smiles
NCc1nc(O)c2c(n1)n(nn2)Cc1ccccc1.Cl
Isomeric Smiles
n1(nnc2c1nc(nc2O)CN)Cc1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
11.090154
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.46053818
LogD (pH = 7.4)
1.1052537
Log P
1.3936739
Molar Refractivity
80.7821
Polarizability
26.670803
Polar Surface Area
102.74
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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