Molecule

ID:90397

General Information
Structure
Molecular Formula
C₉H₁₂BNO₄
Molecular Mass
209.00688
Exact Mass
209.08593827
Charge
0
InChI
InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)
InChIKey
NFIVJOSXJDORSP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1ccc(cc1)B(O)O)N
Isomeric Smiles
B(c1ccc(cc1)CC(C(=O)O)N)(O)O
Calculated Properties
JChem
Acid pKa
1.6505953
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.0806193
LogD (pH = 7.4)
-2.1028657
Log P
-2.080522
Molar Refractivity
49.6618
Polarizability
21.12036
Polar Surface Area
103.78
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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