Molecule

ID:50747

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃O
Molecular Mass
213.66408
Exact Mass
213.0668897
Charge
0
InChI
InChI=1S/C9H12ClN3O/c1-5(2)7-4-3-6(8(10)12-7)9(11)13-14/h3-5,14H,1-2H3,(H2,11,13)
InChIKey
URCXQPIMGQBIHK-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(c(n1)Cl)/C(=N/O)/N)C
Isomeric Smiles
c1(c(nc(cc1)C(C)C)Cl)/C(=N/O)/N
Calculated Properties
JChem
Acid pKa
10.292843
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8707061
LogD (pH = 7.4)
1.8714044
Log P
1.8719742
Molar Refractivity
56.5823
Polarizability
21.23868
Polar Surface Area
71.5
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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