Molecule

ID:3507

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₅
Molecular Mass
226.1861
Exact Mass
226.05897143
Charge
0
InChI
InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1
InChIKey
FBTSQILOGYXGMD-LURJTMIESA-N
Canonic Smiles
OC(=O)[C@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N
Isomeric Smiles
N[C@@H](Cc1ccc(O)c(c1)[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.32
LogD (pH = 5.5)
-1.58
Log P
-1.55
Rotatable Bonds
4
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
1.88
Polar Surface Area
126.69
Polarizability
20.48
Molar Refractivity
53.42
LOG S
-1.71
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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