Molecule

ID:76513

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BNO₃
Molecular Mass
205.01818
Exact Mass
205.09102365
Charge
0
InChI
InChI=1S/C10H12BNO3/c13-10(12-9-4-5-9)7-2-1-3-8(6-7)11(14)15/h1-3,6,9,14-15H,4-5H2,(H,12,13)
InChIKey
ACYLEYDBPWXTIO-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)B(O)O)NC1CC1
Isomeric Smiles
B(c1cccc(c1)C(=O)NC1CC1)(O)O
Calculated Properties
JChem
Acid pKa
8.608983
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.9332639
LogD (pH = 7.4)
0.90769327
Log P
0.9336
Molar Refractivity
51.7898
Polarizability
21.172905
Polar Surface Area
69.56
Rotatable Bonds
3
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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