Molecule

ID:42500

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃O₅
Molecular Mass
335.35504
Exact Mass
335.14812079
Charge
0
InChI
InChI=1S/C16H21N3O5/c1-16(2,3)24-15(21)18-10-8-17(9-11-18)14(20)12-4-6-13(7-5-12)19(22)23/h4-7H,8-11H2,1-3H3
InChIKey
XHGPWZQBCGONPX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)[N+](=O)[O-])N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
c1(ccc(cc1)[N+](=O)[O-])C(=O)N1CCN(CC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.9584869
LogD (pH = 7.4)
1.9584872
Log P
1.9584872
Molar Refractivity
88.005
Polarizability
32.869762
Polar Surface Area
95.67
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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