Molecule

ID:44606

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃N₃O₅
Molecular Mass
337.37092
Exact Mass
337.16377085
Charge
0
InChI
InChI=1S/C16H23N3O5/c1-16(2,3)24-15(20)18-9-7-17(8-10-18)12-5-6-13(19(21)22)14(11-12)23-4/h5-6,11H,7-10H2,1-4H3
InChIKey
ANJMFNJMNNJGRU-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1[N+](=O)[O-])N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
C1CN(CCN1c1ccc(c(c1)OC)[N+](=O)[O-])C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.6108673
LogD (pH = 7.4)
2.6108673
Log P
2.6108673
Molar Refractivity
90.025
Polarizability
33.675243
Polar Surface Area
87.83
Rotatable Bonds
5
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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