Molecule

ID:102224

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₆
Molecular Mass
285.2533
Exact Mass
285.09608522
Charge
0
InChI
InChI=1S/C11H13N3O5.H2O/c12-9(11(16)17)5-6-10(15)13-7-1-3-8(4-2-7)14(18)19;/h1-4,9H,5-6,12H2,(H,13,15)(H,16,17);1H2/t9-;/m0./s1
InChIKey
HAFIAIPYVFZHSY-FVGYRXGTSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)[N+](=O)[O-])CC[C@@H](C(=O)O)N.O
Isomeric Smiles
O.N[C@@H](CCC(=O)Nc1ccc(cc1)[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
1.526357
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.820141
LogD (pH = 7.4)
-1.825038
Log P
-1.8201804
Molar Refractivity
66.8897
Polarizability
24.783045
Polar Surface Area
138.24
Rotatable Bonds
6
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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