Molecule

ID:124439

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁Cl₂N₃O
Molecular Mass
224.08774
Exact Mass
223.02791735
Charge
0
InChI
InChI=1S/C7H9N3O.2ClH/c8-5-7(11)10-6-1-3-9-4-2-6;;/h1-4H,5,8H2,(H,9,10,11);2*1H
InChIKey
DOTKQFMUGFSZCN-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)Nc1ccncc1.Cl.Cl
Isomeric Smiles
C(=O)(Nc1ccncc1)CN.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.975465
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.621872
LogD (pH = 7.4)
-1.6161878
Log P
-0.9308461
Molar Refractivity
42.1238
Polarizability
15.839633
Polar Surface Area
68.01
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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