Molecule

ID:55502

General Information
Structure
MolImage
Molecular Formula
C₈H₉Cl₂N₃O
Molecular Mass
234.08256
Exact Mass
233.01226728
Charge
0
InChI
InChI=1S/C8H7N3O.2ClH/c9-6-5-10-7-3-1-2-4-11(7)8(6)12;;/h1-5H,9H2;2*1H
InChIKey
GJTWENJMACDCTB-UHFFFAOYSA-N
Canonic Smiles
Nc1cnc2n(c1=O)cccc2.Cl.Cl
Isomeric Smiles
c1(=O)c(cnc2n1cccc2)N.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.34594432
LogD (pH = 7.4)
-0.34593904
Log P
-0.34593898
Molar Refractivity
46.554
Polarizability
16.368172
Polar Surface Area
58.69
Rotatable Bonds
0
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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