Molecule

ID:21097

General Information
Structure
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c1-8-6-9(2-3-11(8)13(14)15)16-10-4-5-12-7-10/h2-3,6,10,12H,4-5,7H2,1H3
InChIKey
PRIBNNSMGXTXTJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1C)OC1CNCC1
Isomeric Smiles
[N+](=O)(c1c(cc(OC2CCNC2)cc1)C)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3764029
LogD (pH = 7.4)
-0.86028504
Log P
1.8527786
Molar Refractivity
60.1781
Polarizability
22.813543
Polar Surface Area
67.08
Rotatable Bonds
3
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
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References
Bioactivity
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