Molecule

ID:60632

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₅
Molecular Mass
197.14488
Exact Mass
197.03242233
Charge
0
InChI
InChI=1S/C8H7NO5/c1-13-8(12)14-6-2-5(7(10)11)3-9-4-6/h2-4H,1H3,(H,10,11)
InChIKey
UHQIMAWIOIZAJR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Oc1cncc(c1)C(=O)O
Isomeric Smiles
c1(cncc(c1)C(=O)O)OC(=O)OC
Calculated Properties
JChem
Acid pKa
3.819637
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.164088
LogD (pH = 7.4)
-2.6669729
Log P
0.39203963
Molar Refractivity
43.9133
Polarizability
17.081238
Polar Surface Area
85.72
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