Molecule

ID:61854

General Information
Structure
MolImage
Molecular Formula
C₆H₆BrN₃O₂
Molecular Mass
232.03474
Exact Mass
230.96433845
Charge
0
InChI
InChI=1S/C6H6BrN3O2/c1-8-6-9-2-3(7)4(10-6)5(11)12/h2H,1H3,(H,11,12)(H,8,9,10)
InChIKey
AQUFIBNHFBBGFD-UHFFFAOYSA-N
Canonic Smiles
CNc1ncc(c(n1)C(=O)O)Br
Isomeric Smiles
c1(nc(ncc1Br)NC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9584553
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.5706867
LogD (pH = 7.4)
-2.187915
Log P
1.0134854
Molar Refractivity
47.3691
Polarizability
17.03804
Polar Surface Area
75.11
Rotatable Bonds
2
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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