Molecule

ID:34034

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆Cl₂N₂O
Molecular Mass
239.14214
Exact Mass
238.0639685
Charge
0
InChI
InChI=1S/C9H14N2O.2ClH/c1-6-5-11-8(4-10)7(2)9(6)12-3;;/h5H,4,10H2,1-3H3;2*1H
InChIKey
PRNORDXRWAXBNZ-UHFFFAOYSA-N
Canonic Smiles
COc1c(C)cnc(c1C)CN.Cl.Cl
Isomeric Smiles
c1(c(c(cnc1CN)C)OC)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9251183
LogD (pH = 7.4)
-0.2894739
Log P
0.83198524
Molar Refractivity
48.3979
Polarizability
18.840061
Polar Surface Area
48.14
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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