Molecule

ID:40528

General Information
Structure
Molecular Formula
C₆H₄BrN₃
Molecular Mass
198.02006
Exact Mass
196.95885914
Charge
0
InChI
InChI=1S/C6H4BrN3/c7-5-1-4(2-8)3-10-6(5)9/h1,3H,(H2,9,10)
InChIKey
CKUQTHSGTPGGFK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(c(c1)Br)N
Isomeric Smiles
n1c(c(cc(c1)C#N)Br)N
Calculated Properties
JChem
Acid pKa
18.583107
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1459266
LogD (pH = 7.4)
1.1459534
Log P
1.1459538
Molar Refractivity
42.2594
Polarizability
15.343076
Polar Surface Area
62.7
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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