Molecule

ID:102731

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₇
Molecular Mass
271.18366
Exact Mass
271.04404964
Charge
0
InChI
InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)/t7-/m0/s1
InChIKey
SBQZBOCQYMVLTC-ZETCQYMHSA-N
Canonic Smiles
OC[C@@H](C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
OC[C@H](Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.05
LogD (pH = 5.5)
-0.33
Log P
0.98
Rotatable Bonds
6
H Donor
3
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
4.21
Polar Surface Area
155.84
Polarizability
22.75
Molar Refractivity
61.02
LOG S
-2.87
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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