Molecule

ID:74321

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀BrNO
Molecular Mass
204.0644
Exact Mass
202.99457595
Charge
0
InChI
InChI=1S/C7H9NO.BrH/c8-5-6-1-3-7(9)4-2-6;/h1-4,9H,5,8H2;1H
InChIKey
ZJKNRZBDZNVNRX-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)O.Br
Isomeric Smiles
Oc1ccc(cc1)CN.Br
Calculated Properties
JChem
Acid pKa
9.084825
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.1862464
LogD (pH = 7.4)
-1.2048606
Log P
0.08014379
Molar Refractivity
36.5123
Polarizability
14.301436
Polar Surface Area
46.25
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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