Molecule

ID:71332

General Information
Structure
MolImage
Molecular Formula
C₇H₈BNO₅
Molecular Mass
196.95312
Exact Mass
197.04955276
Charge
0
InChI
InChI=1S/C7H8BNO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4,10-11H,1H3
InChIKey
HAQVJQNWHRUPBH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1[N+](=O)[O-])B(O)O
Isomeric Smiles
c1([N+](=O)[O-])cc(B(O)O)ccc1OC
Calculated Properties
JChem
Acid pKa
8.534634
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3403014
LogD (pH = 7.4)
1.310122
Log P
1.3407
Molar Refractivity
43.3872
Polarizability
18.025986
Polar Surface Area
92.83
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