Molecule

ID:11090

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃O
Molecular Mass
225.67478
Exact Mass
225.0668897
Charge
0
InChI
InChI=1S/C10H11N3O.ClH/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9;/h2-4,6H,5,11H2,1H3;1H
InChIKey
SPLSMCHCBCQKEV-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)N1N=C(CC1=O)C.Cl
Isomeric Smiles
N1(C(=O)CC(=N1)C)c1cc(N)ccc1.Cl
Calculated Properties
JChem
Acid pKa
13.444437
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.693479
LogD (pH = 7.4)
0.69771993
Log P
0.69777465
Molar Refractivity
54.1929
Polarizability
20.0239
Polar Surface Area
58.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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