Molecule

ID:78950

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c14-11-8-9(4-5-10(11)13(15)16)12-6-2-1-3-7-12/h4-5,8,14H,1-3,6-7H2
InChIKey
DDKAQSBPHIORAR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1O)N1CCCCC1
Isomeric Smiles
[N+](=O)(c1c(cc(cc1)N1CCCCC1)O)[O-]
Calculated Properties
JChem
Acid pKa
6.8050585
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.547262
LogD (pH = 7.4)
1.8894778
Log P
2.5680747
Molar Refractivity
60.93
Polarizability
22.446098
Polar Surface Area
66.61
Rotatable Bonds
2
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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