Molecule
ID:120719
General Information
Molecular Formula
C₈H₅Cl₂N₃
Molecular Mass
214.0514
Exact Mass
212.98605254
Charge
0
InChI
InChI=1S/C8H5Cl2N3/c9-6-4-2-1-3-5(6)7-11-8(10)13-12-7/h1-4H,(H,11,12,13)
InChIKey
SQOOCXKEAOZMFU-UHFFFAOYSA-N
Canonic Smiles
Clc1n[nH]c(n1)c1ccccc1Cl
Isomeric Smiles
n1c([nH]nc1Cl)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
7.919092
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1266642
LogD (pH = 7.4)
3.0166569
Log P
3.1282754
Molar Refractivity
64.3245
Polarizability
20.448679
Polar Surface Area
41.57
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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