Molecule

ID:66966

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNO
Molecular Mass
198.01676
Exact Mass
196.94762575
Charge
0
InChI
InChI=1S/C7H4BrNO/c8-7-2-1-6(10)3-5(7)4-9/h1-3,10H
InChIKey
IXJNUEMHAJZKFW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(O)ccc1Br
Isomeric Smiles
C(#N)c1c(ccc(c1)O)Br
Calculated Properties
JChem
Acid pKa
8.016006
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2932162
LogD (pH = 7.4)
2.2010534
Log P
2.2945292
Molar Refractivity
41.3833
Polarizability
15.656792
Polar Surface Area
44.02
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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