Molecule

ID:77179

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₂O₅
Molecular Mass
322.35628
Exact Mass
322.15287181
Charge
0
InChI
InChI=1S/C16H22N2O5/c1-16(2,3)23-15(19)17-10-4-5-14(11-17)22-13-8-6-12(7-9-13)18(20)21/h6-9,14H,4-5,10-11H2,1-3H3
InChIKey
XPOFZYJUWZHERT-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCC(C1)Oc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
Isomeric Smiles
N1(CCCC(C1)Oc1ccc(cc1)[N+](=O)[O-])C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.1399128
LogD (pH = 7.4)
3.1399128
Log P
3.1399128
Molar Refractivity
84.7766
Polarizability
32.512787
Polar Surface Area
84.59
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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