Molecule

ID:92271

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₅
Molecular Mass
228.20198
Exact Mass
228.07462149
Charge
0
InChI
InChI=1S/C9H10N2O4.H2O/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;/h1-4,8H,5,10H2,(H,12,13);1H2/t8-;/m1./s1
InChIKey
OLZDHJRNUIXKLU-DDWIOCJRSA-N
Canonic Smiles
OC(=O)[C@@H](Cc1ccc(cc1)[N+](=O)[O-])N.O
Isomeric Smiles
O=C(O)[C@@H](Cc1ccc(cc1)[N+](=O)[O-])N.O
Calculated Properties
JChem
Acid pKa
1.163771
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2450114
LogD (pH = 7.4)
-1.2492875
Log P
-1.2450098
Molar Refractivity
52.441
Polarizability
19.838934
Polar Surface Area
109.14
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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