Molecule

ID:125502

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₃
Molecular Mass
196.20318
Exact Mass
196.08479225
Charge
0
InChI
InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3
InChIKey
RXQCEGOUSFBKPI-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1N)[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)c1ccc(OCCC)c(c1)N
Calculated Properties
JChem
Acid pKa
19.680746
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8057262
LogD (pH = 7.4)
1.8059602
Log P
1.8059632
Molar Refractivity
53.8189
Polarizability
19.568247
Polar Surface Area
81.07
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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