Molecule

ID:69622

General Information
Structure
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-;/m0./s1
InChIKey
OLZDHJRNUIXKLU-QRPNPIFTSA-N
Canonic Smiles
OC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])N.O
Isomeric Smiles
C(=O)([C@H](Cc1ccc(cc1)[N+](=O)[O-])N)O.O
Calculated Properties
JChem
Acid pKa
1.3173244
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2449989
LogD (pH = 7.4)
-1.2493663
Log P
-1.2450117
Molar Refractivity
51.4368
Polarizability
19.838934
Polar Surface Area
106.46
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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