Molecule

ID:6239

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂N₂O₄
Molecular Mass
354.39968
Exact Mass
354.15795719
Charge
0
InChI
InChI=1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+
InChIKey
QLLZAVDYYAQESE-AATRIKPKSA-N
Canonic Smiles
OC(=O)CCCCN(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])C
Isomeric Smiles
O=C(O)CCCCN(C)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
2.26
LogD (pH = 5.5)
3.81
Log P
3.90
Rotatable Bonds
9
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
4.69
Polar Surface Area
83.68
Polarizability
39.73
Molar Refractivity
102.40
LOG S
-5.19
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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