Molecule

ID:104641

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃N₃O₅
Molecular Mass
397.42442
Exact Mass
397.16377085
Charge
0
InChI
InChI=1S/C21H22N2O2.HNO3/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;2-1(3)4/h1-5,13,16-17,19-20H,6-11H2;(H,2,3,4)
InChIKey
PCGVPMHGSJFFTI-UHFFFAOYSA-N
Canonic Smiles
O=C1CC2OCC=C3C4C2C2N1c1ccccc1C12CCN(C1C4)C3.[O-][N+](=O)O
Isomeric Smiles
O[N+](=O)[O-].O=C1CC2OCC=C3CN4CCC56C4CC3C2C5N1c1c6cccc1
Calculated Properties
JChem
Acid pKa
17.239744
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-2.3889952
LogD (pH = 7.4)
-0.9426339
Log P
0.92652136
Molar Refractivity
94.5077
Polarizability
36.747986
Polar Surface Area
32.78
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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