Molecule

ID:84749

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂N₂O₅
Molecular Mass
382.40978
Exact Mass
382.15287181
Charge
0
InChI
InChI=1S/C21H22N2O5/c1-28-20-5-3-2-4-18(20)15-10-12-22(13-11-15)19-8-7-17(23(26)27)14-16(19)6-9-21(24)25/h2-9,14-15H,10-13H2,1H3,(H,24,25)
InChIKey
UJZVIQMTHZJXEN-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1C1CCN(CC1)c1ccc(cc1/C=C/C(=O)O)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)/C=C/C(=O)O)N1CCC(c2ccccc2OC)CC1)[O-]
Calculated Properties
JChem
Acid pKa
3.8263447
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.618781
LogD (pH = 7.4)
1.0465394
Log P
4.297632
Molar Refractivity
108.062
Polarizability
39.725277
Polar Surface Area
95.59
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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