Molecule

ID:101231

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c14-13(15)11-3-1-2-10(8-11)9-12-4-6-16-7-5-12/h1-3,8H,4-7,9H2
InChIKey
MORMTYLSFKKOGP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)CN1CCOCC1
Isomeric Smiles
[N+](=O)(c1cc(CN2CCOCC2)ccc1)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1369089
LogD (pH = 7.4)
1.6244848
Log P
1.6361263
Molar Refractivity
59.9957
Polarizability
22.898418
Polar Surface Area
55.61
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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