Molecule

ID:131750

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)/t13-,16-,17-,19-,20-,21+;/m0./s1
InChIKey
PCGVPMHGSJFFTI-ZEYGOCRCSA-N
Canonic Smiles
O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3.[O-][N+](=O)O
Isomeric Smiles
c1ccc2c(c1)[C@]13CCN4[C@H]1C[C@@H]1[C@@H]5[C@@H]3N2C(=O)C[C@@H]5OCC=C1C4.[N+](=O)(O)[O-]
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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