Molecule

ID:4049

General Information
Structure
Molecular Formula
C₈H₈N₄O₃
Molecular Mass
208.17412
Exact Mass
208.05964014
Charge
0
InChI
InChI=1S/C8H8N4O3/c9-11-10-5-8(13)6-1-3-7(4-2-6)12(14)15/h1-4,8,13H,5H2/t8-/m0/s1
InChIKey
DHEGJYKMZJGYGW-QMMMGPOBSA-N
Canonic Smiles
O[C@H](c1ccc(cc1)[N+](=O)[O-])CN=[N+]=[N-]
Isomeric Smiles
C([C@H](O)c1ccc(cc1)[N+](=O)[O-])N=[N+]=[N-]
Calculated Properties
JChem
Acid pKa
4.684384
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.2388045
LogD (pH = 7.4)
1.2220943
Log P
1.3358897
Molar Refractivity
52.4536
Polarizability
18.877108
Polar Surface Area
95.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.05
LOG S
-1.89
Solubility (Water)
2.70e+00 g/l
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