Molecule

ID:48405

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₃O
Molecular Mass
201.65338
Exact Mass
201.0668897
Charge
0
InChI
InChI=1S/C8H12ClN3O/c1-2-12(3-4-13)8-6-10-5-7(9)11-8/h5-6,13H,2-4H2,1H3
InChIKey
YSDTTZHUMHFQKG-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1cncc(n1)Cl)CC
Isomeric Smiles
n1c(N(CCO)CC)cncc1Cl
Calculated Properties
JChem
Acid pKa
15.576533
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7313279
LogD (pH = 7.4)
0.7313301
Log P
0.73133016
Molar Refractivity
53.3933
Polarizability
19.664251
Polar Surface Area
49.25
Rotatable Bonds
4
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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