Molecule

ID:62324

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂Cl₂N₄O
Molecular Mass
239.10238
Exact Mass
238.03881638
Charge
0
InChI
InChI=1S/C7H10N4O.2ClH/c8-7-10-5(1-6(12)11-7)4-2-9-3-4;;/h1,4,9H,2-3H2,(H3,8,10,11,12);2*1H
InChIKey
GMUMCYUWGGQJSQ-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(nc(n1)N)C1CNC1.Cl.Cl
Isomeric Smiles
n1c(nc(cc1O)C1CNC1)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.084331
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.3334699
LogD (pH = 7.4)
-2.2872577
Log P
-0.15188663
Molar Refractivity
45.1762
Polarizability
16.563267
Polar Surface Area
84.06
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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