Molecule

ID:68482

General Information
Structure
Molecular Formula
C₇H₅NO₅
Molecular Mass
183.1183
Exact Mass
183.01677227
Charge
0
InChI
InChI=1S/C7H5NO5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H,(H,10,11)
InChIKey
KPDBKQKRDJPBRM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(O)cccc1C(=O)O
Isomeric Smiles
C(=O)(c1c(c(ccc1)O)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
1.4389812
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.1734433
LogD (pH = 7.4)
-2.9775875
Log P
1.2672476
Molar Refractivity
41.6156
Polarizability
15.354307
Polar Surface Area
100.67
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