Molecule

ID:2907

General Information
Structure
Molecular Formula
C₄H₃N₃O₄
Molecular Mass
157.08432
Exact Mass
157.01235559
Charge
0
InChI
InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)
InChIKey
RYYCJUAHISIHTL-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)[nH]c(n1)C(=O)O
Isomeric Smiles
OC(=O)c1nc(=O)[nH]c(=O)[nH]1
Calculated Properties
JChem
LogD (pH = 7.4)
-6.44
LogD (pH = 5.5)
-4.75
Log P
-1.18
Rotatable Bonds
1
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
2.14
Polar Surface Area
107.86
Polarizability
11.87
Molar Refractivity
29.70
LOG S
-0.89
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation