Molecule

ID:71403

General Information
Structure
MolImage
Molecular Formula
C₄H₅BrN₄O
Molecular Mass
205.0127
Exact Mass
203.9646728
Charge
0
InChI
InChI=1S/C4H5BrN4O/c5-1-2(6)8-4(7)9-3(1)10/h(H5,6,7,8,9,10)
InChIKey
NLKHCTSHGBTJTH-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(N)c(c(n1)O)Br
Isomeric Smiles
n1c(nc(c(c1O)Br)N)N
Calculated Properties
JChem
Acid pKa
11.329286
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.72392106
LogD (pH = 7.4)
0.72471076
Log P
0.7247719
Molar Refractivity
42.2998
Polarizability
14.610953
Polar Surface Area
98.05
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
No Data Available
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Molecule Details
References
Bioactivity
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