Molecule

ID:14535

General Information
Structure
Molecular Formula
C₈H₁₃Cl₂N₃O
Molecular Mass
238.11432
Exact Mass
237.04356741
Charge
0
InChI
InChI=1S/C8H11N3O.2ClH/c9-3-5-11-8(12)7-2-1-4-10-6-7;;/h1-2,4,6H,3,5,9H2,(H,11,12);2*1H
InChIKey
PQIXVULTTAHETE-UHFFFAOYSA-N
Canonic Smiles
NCCNC(=O)c1cccnc1.Cl.Cl
Isomeric Smiles
c1(C(=O)NCCN)cccnc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.830185
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.913934
LogD (pH = 7.4)
-2.714943
Log P
-0.96709406
Molar Refractivity
45.826
Polarizability
17.477215
Polar Surface Area
68.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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