Molecule

ID:21611

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClN₃O
Molecular Mass
213.66408
Exact Mass
213.0668897
Charge
0
InChI
InChI=1S/C9H12ClN3O/c1-6-7(10)3-2-4-8(6)12-5-9(14)13-11/h2-4,12H,5,11H2,1H3,(H,13,14)
InChIKey
VQTXQMPLJKNDNP-UHFFFAOYSA-N
Canonic Smiles
Cc1c(NCC(=O)NN)cccc1Cl
Isomeric Smiles
c1(c(NCC(=O)NN)cccc1Cl)C
Calculated Properties
JChem
Acid pKa
12.022193
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.93694705
LogD (pH = 7.4)
0.9380317
Log P
0.93805504
Molar Refractivity
58.4887
Polarizability
21.44306
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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