Molecule

ID:74801

General Information
Structure
MolImage
Molecular Formula
C₇H₈BNO₄
Molecular Mass
180.95372
Exact Mass
181.05463814
Charge
0
InChI
InChI=1S/C7H8BNO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4,10-11H,1H3
InChIKey
HRJFQIRIDFXMNX-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(ccc1C)[N+](=O)[O-])O
Isomeric Smiles
B(c1c(ccc(c1)[N+](=O)[O-])C)(O)O
Calculated Properties
JChem
Acid pKa
8.461485
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0601282
LogD (pH = 7.4)
2.0246375
Log P
2.0606
Molar Refractivity
41.9652
Polarizability
17.21781
Polar Surface Area
83.6
Rotatable Bonds
2
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