Molecule

ID:71640

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃O
Molecular Mass
225.67478
Exact Mass
225.0668897
Charge
0
InChI
InChI=1S/C10H11N3O.ClH/c1-7-2-4-8(5-3-7)10-12-9(6-11)14-13-10;/h2-5H,6,11H2,1H3;1H
InChIKey
JVBQRFHENBQLDG-UHFFFAOYSA-N
Canonic Smiles
NCc1onc(n1)c1ccc(cc1)C.Cl
Isomeric Smiles
o1nc(nc1CN)c1ccc(cc1)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.33588544
LogD (pH = 7.4)
1.7670666
Log P
1.9472929
Molar Refractivity
64.9268
Polarizability
20.841389
Polar Surface Area
64.94
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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