Molecule

ID:6671

General Information
Structure
MolImage
Molecular Formula
C₈H₉BO₄
Molecular Mass
179.96566
Exact Mass
180.05938917
Charge
0
InChI
InChI=1S/C8H9BO4/c1-13-7-3-2-6(5-10)8(4-7)9(11)12/h2-5,11-12H,1H3
InChIKey
YISYHZMNRATPRA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)B(O)O)C=O
Isomeric Smiles
c1(ccc(c(c1)B(O)O)C=O)OC
Calculated Properties
JChem
Acid pKa
8.258658
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0618477
LogD (pH = 7.4)
1.0065547
Log P
1.0626
Molar Refractivity
43.6507
Polarizability
17.971817
Polar Surface Area
66.76
Rotatable Bonds
3
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
暂无数据
点击上传数据
References
Bioactivity
Navigation