Molecule

ID:21613

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClN₃O
Molecular Mass
199.6375
Exact Mass
199.05123964
Charge
0
InChI
InChI=1S/C8H10ClN3O/c9-6-3-1-2-4-7(6)11-5-8(13)12-10/h1-4,11H,5,10H2,(H,12,13)
InChIKey
TYYIIDNUIOPYMX-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CNc1ccccc1Cl
Isomeric Smiles
C(=O)(NN)CNc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
11.861903
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.42355913
LogD (pH = 7.4)
0.4246065
Log P
0.42463362
Molar Refractivity
53.4475
Polarizability
19.689262
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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