Molecule

ID:86554

General Information
Structure
Molecular Formula
C₁₃H₇Cl₂N₃O
Molecular Mass
292.12018
Exact Mass
290.99661722
Charge
0
InChI
InChI=1S/C13H7Cl2N3O/c14-10-4-2-1-3-9(10)13-18-17-12(19-13)8-5-6-11(15)16-7-8/h1-7H
InChIKey
XWHYQRPTRUWYMS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)c1nnc(o1)c1ccccc1Cl
Isomeric Smiles
o1c(nnc1c1ccc(nc1)Cl)c1c(cccc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2148194
LogD (pH = 7.4)
3.2148201
Log P
3.2148201
Molar Refractivity
95.7008
Polarizability
28.937302
Polar Surface Area
51.81
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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References
Bioactivity
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