Molecule

ID:37659

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO
Molecular Mass
214.05922
Exact Mass
212.97892588
Charge
0
InChI
InChI=1S/C8H8BrNO/c1-10-8(11)6-3-2-4-7(9)5-6/h2-5H,1H3,(H,10,11)
InChIKey
YBNPCJSZMYHDDR-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1cccc(c1)Br
Isomeric Smiles
C(=O)(c1cc(Br)ccc1)NC
Calculated Properties
JChem
Acid pKa
14.576374
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8163146
LogD (pH = 7.4)
1.8163148
Log P
1.8163148
Molar Refractivity
47.6559
Polarizability
17.85074
Polar Surface Area
29.1
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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