Molecule

ID:20907

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c14-13(15)9-3-1-4-10(7-9)16-11-5-2-6-12-8-11/h1,3-4,7,11-12H,2,5-6,8H2
InChIKey
KEZVNFHKMNOBOA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)OC1CCCNC1
Isomeric Smiles
[N+](=O)(c1cc(OC2CNCCC2)ccc1)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3048904
LogD (pH = 7.4)
-0.15458412
Log P
1.8567199
Molar Refractivity
59.7815
Polarizability
22.886894
Polar Surface Area
67.08
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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