Molecule

ID:15147

General Information
Structure
MolImage
Molecular Formula
C₅H₆Cl₂N₆O₂
Molecular Mass
253.04614
Exact Mass
251.99292882
Charge
0
InChI
InChI=1S/C5H4N6O2.2ClH/c12-5(13)3-1-6-8-4(3)11-2-7-9-10-11;;/h1-2H,(H,6,8)(H,12,13);2*1H
InChIKey
CDTBJQNLNYTVRJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]nc1n1cnnn1.Cl.Cl
Isomeric Smiles
c1(n2cnnn2)c(c[nH]n1)C(=O)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
3.271845
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.6544309
LogD (pH = 7.4)
-3.8674824
Log P
-0.4331054
Molar Refractivity
44.25
Polarizability
14.444997
Polar Surface Area
109.58
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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