Molecule

ID:118530

General Information
Structure
MolImage
Molecular Formula
C₄H₄N₂O₃
Molecular Mass
128.08616
Exact Mass
128.022192
Charge
0
InChI
InChI=1S/C4H4N2O3/c7-3-1-2(4(8)9)5-6-3/h1H,(H,8,9)(H2,5,6,7)
InChIKey
FERCTUUKKXAWIL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c(c1)O
Isomeric Smiles
c1(cc([nH]n1)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0982115
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.6924438
LogD (pH = 7.4)
-4.611381
Log P
0.10658873
Molar Refractivity
27.8638
Polarizability
10.310427
Polar Surface Area
86.21
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