Molecule

ID:76503

General Information
Structure
Molecular Formula
C₁₂H₁₂BNO₄
Molecular Mass
245.03898
Exact Mass
245.08593827
Charge
0
InChI
InChI=1S/C12H12BNO4/c15-12(14-8-11-5-2-6-18-11)9-3-1-4-10(7-9)13(16)17/h1-7,16-17H,8H2,(H,14,15)
InChIKey
BYRIHRGFMYXTLC-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)B(O)O)NCc1ccco1
Isomeric Smiles
B(c1cc(ccc1)C(=O)NCc1ccco1)(O)O
Calculated Properties
JChem
Acid pKa
8.6088705
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.2620639
LogD (pH = 7.4)
1.2364868
Log P
1.2624
Molar Refractivity
61.5821
Polarizability
24.689661
Polar Surface Area
82.7
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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