Molecule

ID:80896

General Information
Structure
Molecular Formula
C₂₀H₂₁NO₃
Molecular Mass
323.38564
Exact Mass
323.15214354
Charge
0
InChI
InChI=1S/C20H21NO3/c1-12-13(2)15(4)20(16(5)14(12)3)19(22)10-9-17-7-6-8-18(11-17)21(23)24/h6-11H,1-5H3
InChIKey
UHUYCLOSWNTDLW-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(C)c(C)c(c(c1C)C)C)/C=C/c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cccc(c1)/C=C/C(=O)c1c(c(c(c(c1C)C)C)C)C)[O-]
Calculated Properties
JChem
Acid pKa
16.89606
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.3974166
LogD (pH = 7.4)
6.3974166
Log P
6.3974166
Molar Refractivity
99.4077
Polarizability
36.00652
Polar Surface Area
62.89
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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