Molecule

ID:101490

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrN₂O
Molecular Mass
199.00482
Exact Mass
197.94287473
Charge
0
InChI
InChI=1S/C6H3BrN2O/c7-5-1-6(9-4-10)3-8-2-5/h1-3H
InChIKey
PNEYUZGELZQGCX-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cncc(c1)Br
Isomeric Smiles
C(=Nc1cc(Br)cnc1)=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4338096
LogD (pH = 7.4)
1.4338808
Log P
1.4338816
Molar Refractivity
40.5959
Polarizability
14.760761
Polar Surface Area
42.32
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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