Molecule

ID:21027

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c14-13(15)10-3-1-9(2-4-10)8-16-11-5-6-12-7-11/h1-4,11-12H,5-8H2
InChIKey
MZXUTWOZVOZHLZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)COC1CNCC1
Isomeric Smiles
[N+](=O)(c1ccc(COC2CCNC2)cc1)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8613524
LogD (pH = 7.4)
-1.4800133
Log P
1.3728052
Molar Refractivity
60.2408
Polarizability
22.896652
Polar Surface Area
67.08
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
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References
Bioactivity
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