Molecule

ID:73399

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₃O₅
Molecular Mass
319.31258
Exact Mass
319.11682066
Charge
0
InChI
InChI=1S/C15H17N3O5/c19-11-2-1-6-16-7-9-17(10-8-16)14-12(15(20)21)4-3-5-13(14)18(22)23/h3-5,19H,6-11H2,(H,20,21)
InChIKey
WRELIIJZMKMRMP-UHFFFAOYSA-N
Canonic Smiles
OCC#CCN1CCN(CC1)c1c(cccc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
[N+](=O)(c1c(c(ccc1)C(=O)O)N1CCN(CC1)CC#CCO)[O-]
Calculated Properties
JChem
Acid pKa
3.8353887
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.74047565
LogD (pH = 7.4)
-1.79497
Log P
-0.6921592
Molar Refractivity
85.9733
Polarizability
30.816925
Polar Surface Area
109.83
Rotatable Bonds
6
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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