Molecule

ID:74735

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄BNO₄
Molecular Mass
271.07626
Exact Mass
271.10158833
Charge
0
InChI
InChI=1S/C14H14BNO4/c17-14(20-10-11-4-2-1-3-5-11)16-13-8-6-12(7-9-13)15(18)19/h1-9,18-19H,10H2,(H,16,17)
InChIKey
KYCQBMOJDXVNIC-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)NC(=O)OCc1ccccc1)O
Isomeric Smiles
O(C(=O)Nc1ccc(cc1)B(O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
8.743171
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.3669534
LogD (pH = 7.4)
3.34803
Log P
3.3672
Molar Refractivity
71.7027
Polarizability
28.694908
Polar Surface Area
78.79
Rotatable Bonds
5
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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