Molecule

ID:84534

General Information
Structure
MolImage
Molecular Formula
C₄H₅BrN₄O
Molecular Mass
205.0127
Exact Mass
203.9646728
Charge
0
InChI
InChI=1S/C4H5BrN4O/c5-2-1-7-8-3(2)4(6)9-10/h1,10H,(H2,6,9)(H,7,8)
InChIKey
VUTNQBYDDJNENB-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\O)/c1n[nH]cc1Br
Isomeric Smiles
n1c(c(c[nH]1)Br)/C(=N/O)/N
Calculated Properties
JChem
Acid pKa
8.364202
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.34867913
LogD (pH = 7.4)
0.30470634
Log P
0.34931952
Molar Refractivity
40.0184
Polarizability
14.688388
Polar Surface Area
87.29
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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