Molecule

ID:6389

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁Cl₂N₅
Molecular Mass
344.19804
Exact Mass
343.03915074
Charge
0
InChI
InChI=1S/C16H11Cl2N5/c17-10-6-7-12(13(18)8-10)15-14(9-20-16(19)21-15)23-22-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21)/b23-22+
InChIKey
UNJMNJFPEVJCQK-GHVJWSGMSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)c1nc(N)ncc1/N=N/c1ccccc1
Isomeric Smiles
Clc1ccc(c(c1)Cl)c1nc(ncc1/N=N/c1ccccc1)N
Calculated Properties
JChem
Acid pKa
16.095377
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
5.546355
LogD (pH = 7.4)
5.5466504
Log P
5.546654
Molar Refractivity
96.0615
Polarizability
35.620712
Polar Surface Area
76.52
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.79
LOG S
-5.09
Solubility (Water)
2.79e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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