Molecule

ID:67945

General Information
Structure
Molecular Formula
C₈H₅BrClN₃
Molecular Mass
258.5024
Exact Mass
256.93553686
Charge
0
InChI
InChI=1S/C8H5BrClN3/c9-5-3-1-2-4-6(5)12-8(10)13-7(4)11/h1-3H,(H2,11,12,13)
InChIKey
FRWKIQGVGJPSFF-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(N)c2c(n1)c(Br)ccc2
Isomeric Smiles
n1c(nc(c2cccc(c12)Br)N)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8678834
LogD (pH = 7.4)
2.8678968
Log P
2.867897
Molar Refractivity
56.9358
Polarizability
22.000755
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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