Molecule

ID:89980

General Information
Structure
Molecular Formula
C₇H₈BNO₄
Molecular Mass
180.95372
Exact Mass
181.05463814
Charge
0
InChI
InChI=1S/C7H8BNO4/c1-13-7(10)5-2-6(8(11)12)4-9-3-5/h2-4,11-12H,1H3
InChIKey
PGTWAVVFCNTGCS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cncc(c1)B(O)O
Isomeric Smiles
n1cc(cc(c1)B(O)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.205884
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.4745148
LogD (pH = 7.4)
0.41271463
Log P
0.4755
Molar Refractivity
40.4719
Polarizability
17.12841
Polar Surface Area
79.65
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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