Molecule

ID:73281

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O₄
Molecular Mass
225.20134
Exact Mass
225.07495585
Charge
0
InChI
InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/t4-,6-,7+,8-/m1/s1
InChIKey
BBDAGFIXKZCXAH-CCXZUQQUSA-N
Canonic Smiles
OC[C@H]1O[C@@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1
Isomeric Smiles
[C@H]1([C@H]([C@H]2[C@@H](O1)n1c(O2)nc(=N)cc1)O)CO
Calculated Properties
JChem
Acid pKa
12.978742
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-1.2794793
LogD (pH = 7.4)
-1.189257
Log P
-1.1879754
Molar Refractivity
62.4472
Polarizability
20.28107
Polar Surface Area
98.37
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
References
Bioactivity
Navigation