Molecule

ID:2235

General Information
Structure
Molecular Formula
C₉H₉BO₄
Molecular Mass
191.97636
Exact Mass
192.05938917
Charge
0
InChI
InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+
InChIKey
IEMLKNHGGSYOMP-ZZXKWVIFSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(cc1)B(O)O
Isomeric Smiles
B(O)(O)c1ccc(/C=C/C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.6644742
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.1584117
LogD (pH = 7.4)
-1.429611
Log P
1.9943
Molar Refractivity
47.6054
Polarizability
19.41525
Polar Surface Area
77.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.09
LOG S
-2.97
Solubility (Water)
2.08e-01 g/l
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