Molecule

ID:66889

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₄O
Molecular Mass
241.0448
Exact Mass
239.9646728
Charge
0
InChI
InChI=1S/C7H5BrN4O/c8-3-1-4-5(10-2-3)11-7(9)12-6(4)13/h1-2H,(H3,9,10,11,12,13)
InChIKey
NEKHFIILORMMHG-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)c(=O)[nH]c(n2)N
Isomeric Smiles
c1(nc2c(c(=O)[nH]1)cc(cn2)Br)N
Calculated Properties
JChem
Acid pKa
10.888538
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.64250404
LogD (pH = 7.4)
0.6424741
Log P
0.64259934
Molar Refractivity
51.9681
Polarizability
18.307669
Polar Surface Area
80.37
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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