Molecule

ID:55430

General Information
Structure
MolImage
Molecular Formula
C₆H₈BrClN₂
Molecular Mass
223.49812
Exact Mass
221.95593795
Charge
0
InChI
InChI=1S/C6H7BrN2.ClH/c7-5-3-1-2-4-6(5)9-8;/h1-4,9H,8H2;1H
InChIKey
PHCYUJRYSFMJMG-UHFFFAOYSA-N
Canonic Smiles
NNc1ccccc1Br.Cl
Isomeric Smiles
c1(ccccc1NN)Br.Cl
Calculated Properties
JChem
Acid pKa
19.02508
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9783266
LogD (pH = 7.4)
2.1312962
Log P
2.133641
Molar Refractivity
43.3875
Polarizability
15.69806
Polar Surface Area
38.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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