Molecule

ID:63671

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c16-13(11-15(17)18)6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,16H,6-11H2
InChIKey
KROYZEIFJNHYOI-UHFFFAOYSA-N
Canonic Smiles
OC1(CCN(CC1)Cc1ccccc1)C[N+](=O)[O-]
Isomeric Smiles
c1(ccccc1)CN1CCC(C[N+](=O)[O-])(O)CC1
Calculated Properties
JChem
Acid pKa
6.8715043
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.745588
LogD (pH = 7.4)
-0.58097976
Log P
-0.6052453
Molar Refractivity
68.8332
Polarizability
26.544765
Polar Surface Area
69.29
Rotatable Bonds
4
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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