Molecule

ID:90575

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄Cl₂N₂
Molecular Mass
209.11616
Exact Mass
208.05340382
Charge
0
InChI
InChI=1S/C8H12N2.2ClH/c1-6-3-8(5-9)4-7(2)10-6;;/h3-4H,5,9H2,1-2H3;2*1H
InChIKey
ZEWVXNUCTKQQAV-UHFFFAOYSA-N
Canonic Smiles
NCc1cc(C)nc(c1)C.Cl.Cl
Isomeric Smiles
n1c(cc(cc1C)CN)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.883219
LogD (pH = 7.4)
-1.8126571
Log P
0.14408216
Molar Refractivity
41.5575
Polarizability
16.337837
Polar Surface Area
38.91
Rotatable Bonds
1
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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