Molecule

ID:52955

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₆
Molecular Mass
211.1284
Exact Mass
211.01168689
Charge
0
InChI
InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)
InChIKey
CAHWDGJDQYAFHM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(cccc1C(=O)O)C(=O)O
Isomeric Smiles
c1(cccc(c1[N+](=O)[O-])C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.1554686
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-5.492794
LogD (pH = 7.4)
-5.8249846
Log P
1.2283958
Molar Refractivity
46.8909
Polarizability
17.172169
Polar Surface Area
117.74
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