Molecule

ID:55741

General Information
Structure
MolImage
Molecular Formula
C₅H₉BrN₄O₂
Molecular Mass
237.05456
Exact Mass
235.99088755
Charge
0
InChI
InChI=1S/C3H2BrN3O2.C2H7N/c4-3-5-1(2(8)9)6-7-3;1-3-2/h(H,8,9)(H,5,6,7);3H,1-2H3
InChIKey
WRYVMRBCZMYHEH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c(n1)Br.CNC
Isomeric Smiles
c1(nc([nH]n1)Br)C(=O)O.N(C)C
Calculated Properties
JChem
Acid pKa
2.7545228
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6186016
LogD (pH = 7.4)
-2.525914
Log P
1.0606819
Molar Refractivity
33.4614
Polarizability
12.124241
Polar Surface Area
78.87
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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