Molecule

ID:89743

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BNO₄
Molecular Mass
194.9803
Exact Mass
195.07028821
Charge
0
InChI
InChI=1S/C8H10BNO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-4,11-12H,5-6H2
InChIKey
AJJHOWDNLQDXKT-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)CC[N+](=O)[O-])O
Isomeric Smiles
B(c1ccc(cc1)CC[N+](=O)[O-])(O)O
Calculated Properties
JChem
Acid pKa
8.3203125
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9114453
LogD (pH = 7.4)
1.8616672
Log P
1.9121
Molar Refractivity
46.5007
Polarizability
19.158539
Polar Surface Area
86.28
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