Molecule

ID:88080

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BNO₃
Molecular Mass
205.01818
Exact Mass
205.09102365
Charge
0
InChI
InChI=1S/C10H12BNO3/c1-2-7-12-10(13)8-3-5-9(6-4-8)11(14)15/h2-6,14-15H,1,7H2,(H,12,13)
InChIKey
WZVRLQMDCATRNQ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)C(=O)NCC=C)O
Isomeric Smiles
B(c1ccc(cc1)C(=O)NCC=C)(O)O
Calculated Properties
JChem
Acid pKa
8.597621
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.277655
LogD (pH = 7.4)
1.2514266
Log P
1.278
Molar Refractivity
53.7413
Polarizability
21.651012
Polar Surface Area
69.56
Rotatable Bonds
4
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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