Molecule

ID:72163

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrN₃O₂
Molecular Mass
232.03474
Exact Mass
230.96433845
Charge
0
InChI
InChI=1S/C6H6BrN3O2/c1-12-5(11)3-2-4-8-6(7)10-9-4/h2-3H,1H3,(H,8,9,10)/b3-2-
InChIKey
UKMPNKYGEMQZRP-IHWYPQMZSA-N
Canonic Smiles
COC(=O)/C=C\c1nc(n[nH]1)Br
Isomeric Smiles
n1c(n[nH]c1/C=C\C(=O)OC)Br
Calculated Properties
JChem
Acid pKa
7.45045
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.199158
LogD (pH = 7.4)
1.9380645
Log P
2.2038624
Molar Refractivity
47.9011
Polarizability
17.434303
Polar Surface Area
67.87
Rotatable Bonds
3
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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