Molecule

ID:27628

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNO
Molecular Mass
198.01676
Exact Mass
196.94762575
Charge
0
InChI
InChI=1S/C7H4BrNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey
VQVBCZQTXSHJGF-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cccc(c1)Br
Isomeric Smiles
C(=Nc1cc(Br)ccc1)=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.651554
LogD (pH = 7.4)
2.651554
Log P
2.651554
Molar Refractivity
42.7528
Polarizability
15.539389
Polar Surface Area
29.43
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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