Molecule

ID:40192

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrNO
Molecular Mass
216.0751
Exact Mass
214.99457595
Charge
0
InChI
InChI=1S/C8H10BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2
InChIKey
RETMUAMXYIIWAQ-UHFFFAOYSA-N
Canonic Smiles
NCC(c1ccc(cc1)Br)O
Isomeric Smiles
c1(ccc(cc1)Br)C(O)CN
Calculated Properties
JChem
Acid pKa
14.096199
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.6963376
LogD (pH = 7.4)
-0.47259304
Log P
1.2374319
Molar Refractivity
48.1167
Polarizability
18.93327
Polar Surface Area
46.25
Rotatable Bonds
2
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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