Molecule

ID:64299

General Information
Structure
Molecular Formula
C₆H₇BrClN₃
Molecular Mass
236.49688
Exact Mass
234.95118692
Charge
0
InChI
InChI=1S/C6H7BrClN3/c1-11(2)5-4(7)3-9-6(8)10-5/h3H,1-2H3
InChIKey
JAYGQJGPTKZUKQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ncc(c(n1)N(C)C)Br
Isomeric Smiles
n1c(c(cnc1Cl)Br)N(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.4294624
LogD (pH = 7.4)
2.4295387
Log P
2.42954
Molar Refractivity
50.5858
Polarizability
18.382132
Polar Surface Area
29.02
Rotatable Bonds
1
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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