Molecule

ID:44630

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)18-11-5-4-10-17(18)14(20)12-6-8-13(9-7-12)19(22)23/h6-9H,4-5,10-11H2,1-3H3
InChIKey
PNIQRWMAHWHARE-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCCN1C(=O)c1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
Isomeric Smiles
c1(ccc(cc1)C(=O)N1CCCCN1C(=O)OC(C)(C)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.7008214
LogD (pH = 7.4)
2.7008214
Log P
2.7008214
Molar Refractivity
88.0906
Polarizability
32.868576
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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