Molecule

ID:88070

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BO₃
Molecular Mass
180.00872
Exact Mass
180.09577468
Charge
0
InChI
InChI=1S/C9H13BO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h3-6,11-13H,1-2,7H2
InChIKey
KCRVWMBFIDPDIF-UHFFFAOYSA-N
Canonic Smiles
OCCCc1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)CCCO)(O)O
Calculated Properties
JChem
Acid pKa
8.846508
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.4523056
LogD (pH = 7.4)
1.4373195
Log P
1.4525
Molar Refractivity
46.7754
Polarizability
19.598082
Polar Surface Area
60.69
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