Molecule

ID:74805

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BNO₃
Molecular Mass
178.9809
Exact Mass
179.07537359
Charge
0
InChI
InChI=1S/C8H10BNO3/c1-10-8(11)6-3-2-4-7(5-6)9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChIKey
FYFFPNFUVMBPRZ-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1cccc(c1)B(O)O
Isomeric Smiles
O=C(c1cccc(c1)B(O)O)NC
Calculated Properties
JChem
Acid pKa
8.609295
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.5370641
LogD (pH = 7.4)
0.5115113
Log P
0.5374
Molar Refractivity
44.5786
Polarizability
18.222385
Polar Surface Area
69.56
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation