Molecule

ID:117853

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₄O
Molecular Mass
241.0448
Exact Mass
239.9646728
Charge
0
InChI
InChI=1S/C7H5BrN4O/c8-5-1-4(2-10-3-5)6-11-12-7(9)13-6/h1-3H,(H2,9,12)
InChIKey
UKRACWMTBFARPP-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc(c1)c1nnc(o1)N
Isomeric Smiles
c1(oc(nn1)N)c1cc(Br)cnc1
Calculated Properties
JChem
Acid pKa
12.676508
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.3857479
LogD (pH = 7.4)
0.38585648
Log P
0.38586003
Molar Refractivity
61.7248
Polarizability
18.948257
Polar Surface Area
77.83
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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