Molecule

ID:55730

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆Cl₂N₄O
Molecular Mass
267.15554
Exact Mass
266.07011651
Charge
0
InChI
InChI=1S/C9H14N4O.2ClH/c1-14-8-2-3-11-9(12-8)13-6-4-10-5-7-13;;/h2-3,10H,4-7H2,1H3;2*1H
InChIKey
VXDDOZFBOITQNY-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc(n1)N1CCNCC1.Cl.Cl
Isomeric Smiles
c1nc(nc(c1)OC)N1CCNCC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.172194
LogD (pH = 7.4)
-0.5594035
Log P
0.73742324
Molar Refractivity
54.629
Polarizability
20.375017
Polar Surface Area
50.28
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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