Molecule

ID:44645

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉N₃O₅
Molecular Mass
321.32846
Exact Mass
321.13247072
Charge
0
InChI
InChI=1S/C15H19N3O5/c1-15(2,3)23-14(20)17-10-4-9-16(17)13(19)11-5-7-12(8-6-11)18(21)22/h5-8H,4,9-10H2,1-3H3
InChIKey
CHCGPJMKOXMMGK-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCN1C(=O)c1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
Isomeric Smiles
c1(ccc(cc1)C(=O)N1CCCN1C(=O)OC(C)(C)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1834586
LogD (pH = 7.4)
2.1834586
Log P
2.1834586
Molar Refractivity
83.446
Polarizability
31.043139
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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