Molecule

ID:120717

General Information
Structure
MolImage
Molecular Formula
C₈H₅Cl₂N₃
Molecular Mass
214.0514
Exact Mass
212.98605254
Charge
0
InChI
InChI=1S/C8H5Cl2N3/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h1-4H,(H,11,12,13)
InChIKey
OUCNRPSECDTEMP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1[nH]nc(n1)Cl
Isomeric Smiles
n1c([nH]nc1Cl)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
8.076144
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1271522
LogD (pH = 7.4)
3.0474381
Log P
3.1282754
Molar Refractivity
64.3245
Polarizability
20.433306
Polar Surface Area
41.57
Rotatable Bonds
1
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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