Molecule

ID:124220

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃
Molecular Mass
178.14484
Exact Mass
178.03784206
Charge
0
InChI
InChI=1S/C8H6N2O3/c11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)
InChIKey
YIGYJEWJHOCKSR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
Isomeric Smiles
c1(=O)[nH]c2c([nH]1)ccc(C(=O)O)c2
Calculated Properties
JChem
Acid pKa
3.997925
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.7084818
LogD (pH = 7.4)
-2.3572683
Log P
0.8029922
Molar Refractivity
47.251
Polarizability
16.192486
Polar Surface Area
78.43
Rotatable Bonds
1
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