Molecule

ID:76522

General Information
Structure
Molecular Formula
C₉H₉BO₄
Molecular Mass
191.97636
Exact Mass
192.05938917
Charge
0
InChI
InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)
InChIKey
QCHIEOGZUMAQKI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)/C=C/C(=O)O)(O)O
Calculated Properties
JChem
Acid pKa
3.857993
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.3462037
LogD (pH = 7.4)
-1.3305482
Log P
1.9943
Molar Refractivity
47.6054
Polarizability
19.414768
Polar Surface Area
77.76
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