Molecule

ID:58739

General Information
Structure
MolImage
Molecular Formula
C₅H₇BrN₄O
Molecular Mass
219.03928
Exact Mass
217.98032286
Charge
0
InChI
InChI=1S/C5H7BrN4O/c1-10(2)4(11)3-7-5(6)9-8-3/h1-2H3,(H,7,8,9)
InChIKey
AJWBHDINAPRNPD-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1[nH]nc(n1)Br)C
Isomeric Smiles
c1(nc(n[nH]1)Br)C(=O)N(C)C
Calculated Properties
JChem
Acid pKa
5.5146604
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.04143499
LogD (pH = 7.4)
-1.1068819
Log P
0.32505062
Molar Refractivity
45.366
Polarizability
16.064428
Polar Surface Area
61.88
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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