Molecule

ID:62858

General Information
Structure
Molecular Formula
C₇H₁₄Cl₂N₄
Molecular Mass
225.11886
Exact Mass
224.05955183
Charge
0
InChI
InChI=1S/C7H12N4.2ClH/c1-11-5-9-10-7(11)6-3-2-4-8-6;;/h5-6,8H,2-4H2,1H3;2*1H
InChIKey
QFSMYZFXRANOOF-UHFFFAOYSA-N
Canonic Smiles
Cn1cnnc1C1CCCN1.Cl.Cl
Isomeric Smiles
c1(n(cnn1)C)C1NCCC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.5165572
LogD (pH = 7.4)
-1.8868625
Log P
-0.6327308
Molar Refractivity
43.987
Polarizability
16.191753
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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