Molecule

ID:60457

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClN₃O
Molecular Mass
227.69066
Exact Mass
227.08253976
Charge
0
InChI
InChI=1S/C10H14ClN3O/c1-6-5-8(11)3-4-9(6)13-7(2)10(15)14-12/h3-5,7,13H,12H2,1-2H3,(H,14,15)
InChIKey
PZBYODLDRQPDOT-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(Nc1ccc(cc1C)Cl)C
Isomeric Smiles
C(=O)(C(Nc1c(cc(cc1)Cl)C)C)NN
Calculated Properties
JChem
Acid pKa
12.072744
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.5057222
LogD (pH = 7.4)
1.5067971
Log P
1.5068192
Molar Refractivity
62.9826
Polarizability
23.265026
Polar Surface Area
67.15
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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