Molecule

ID:62890

General Information
Structure
Molecular Formula
C₈H₁₆Cl₂N₄
Molecular Mass
239.14544
Exact Mass
238.07520189
Charge
0
InChI
InChI=1S/C8H14N4.2ClH/c1-12-6-10-11-8(12)7-4-2-3-5-9-7;;/h6-7,9H,2-5H2,1H3;2*1H
InChIKey
BXADMYPMQHOHAR-UHFFFAOYSA-N
Canonic Smiles
Cn1cnnc1C1CCCCN1.Cl.Cl
Isomeric Smiles
c1(n(cnn1)C)C1NCCCC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.3699272
LogD (pH = 7.4)
-0.6764344
Log P
-0.1881621
Molar Refractivity
48.588
Polarizability
18.02928
Polar Surface Area
42.74
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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