Molecule

ID:36040

General Information
Structure
Molecular Formula
C₁₀H₅Cl₂N₃
Molecular Mass
238.0728
Exact Mass
236.98605254
Charge
0
InChI
InChI=1S/C10H5Cl2N3/c11-5-1-2-7-6(3-5)8-9(15-7)10(12)14-4-13-8/h1-4,15H
InChIKey
NYENQGWXUPLPSV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c1ncnc(c1[nH]2)Cl
Isomeric Smiles
c1(ccc2[nH]c3c(c2c1)ncnc3Cl)Cl
Calculated Properties
JChem
Acid pKa
10.590195
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.981489
LogD (pH = 7.4)
2.9812462
Log P
2.9814923
Molar Refractivity
60.4354
Polarizability
25.069614
Polar Surface Area
41.57
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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