Molecule

ID:131530

General Information
Structure
MolImage
Molecular Formula
C₅H₉N₃O₄
Molecular Mass
175.14266
Exact Mass
175.05930578
Charge
0
InChI
InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)
InChIKey
VVHOUVWJCQOYGG-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NC(C(=O)O)CC(=O)O
Isomeric Smiles
C(C(C(=O)O)NC(=N)N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-5.70
LogD (pH = 5.5)
-3.93
Log P
-3.28
Rotatable Bonds
4
H Donor
5
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
12.23
Polar Surface Area
136.50
Polarizability
15.21
Molar Refractivity
47.25
LOG S
-0.20
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
References
Bioactivity
Navigation