Molecule

ID:55868

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃O
Molecular Mass
225.67478
Exact Mass
225.0668897
Charge
0
InChI
InChI=1S/C10H11N3O.ClH/c1-2-14-9-7-12-10-8(6-11)4-3-5-13(9)10;/h3-5,9H,2,7H2,1H3;1H
InChIKey
BBCHFKMFQXFKEV-UHFFFAOYSA-N
Canonic Smiles
CCOC1CN=c2n1cccc2C#N.Cl
Isomeric Smiles
c1cn2c(=NCC2OCC)c(c1)C#N.Cl
Calculated Properties
JChem
Acid pKa
18.322292
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.76004875
LogD (pH = 7.4)
0.7602176
Log P
0.76021975
Molar Refractivity
53.9081
Polarizability
19.617813
Polar Surface Area
48.62
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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