Molecule

ID:75781

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO
Molecular Mass
238.08062
Exact Mass
236.97892588
Charge
0
InChI
InChI=1S/C10H8BrNO/c1-2-7-12-10(13)8-3-5-9(11)6-4-8/h1,3-6H,7H2,(H,12,13)
InChIKey
PIBNSCVOQQZLNJ-UHFFFAOYSA-N
Canonic Smiles
C#CCNC(=O)c1ccc(cc1)Br
Isomeric Smiles
O=C(c1ccc(cc1)Br)NCC#C
Calculated Properties
JChem
Acid pKa
14.632084
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0443978
LogD (pH = 7.4)
2.0443978
Log P
2.0443978
Molar Refractivity
55.2361
Polarizability
20.40628
Polar Surface Area
29.1
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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