Molecule

ID:76516

General Information
Structure
Molecular Formula
C₉H₁₁BO₄
Molecular Mass
193.99224
Exact Mass
194.07503923
Charge
0
InChI
InChI=1S/C9H11BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6,13-14H,4-5H2,(H,11,12)
InChIKey
JJBQHOJBARDWRZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)CCC(=O)O)(O)O
Calculated Properties
JChem
Acid pKa
3.8395617
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.0010526351
LogD (pH = 7.4)
-1.6678478
Log P
1.667
Molar Refractivity
46.5121
Polarizability
19.591108
Polar Surface Area
77.76
Rotatable Bonds
4
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