Molecule

ID:58485

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉NO₄
Molecular Mass
301.33706
Exact Mass
301.13140809
Charge
0
InChI
InChI=1S/C17H19NO4/c19-15(20)17-8-11-5-12(9-17)7-16(6-11,10-17)13-1-3-14(4-2-13)18(21)22/h1-4,11-12H,5-10H2,(H,19,20)
InChIKey
JGYFFTQRRDPOIR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C12CC3CC(C1)CC(C2)(C3)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
C1C2CC3(CC1CC(C3)(C2)C(=O)O)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.718027
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9722216
LogD (pH = 7.4)
0.4554911
Log P
3.7536116
Molar Refractivity
80.2831
Polarizability
30.800398
Polar Surface Area
83.12
Rotatable Bonds
3
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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