Molecule

ID:85227

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀N₄O₄
Molecular Mass
392.4079
Exact Mass
392.14845514
Charge
0
InChI
InChI=1S/C21H20N4O4/c26-20(18-13-22-19-7-6-16(25(28)29)12-17(18)19)21(27)24-10-8-23(9-11-24)14-15-4-2-1-3-5-15/h1-7,12-13,22H,8-11,14H2
InChIKey
SOEXVPNBOCPABW-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)c1c[nH]c2c1cc(cc2)[N+](=O)[O-])N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
[N+](=O)(c1cc2c(cc1)[nH]cc2C(=O)C(=O)N1CCN(CC1)Cc1ccccc1)[O-]
Calculated Properties
JChem
Acid pKa
11.422522
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.009956
LogD (pH = 7.4)
2.7178228
Log P
2.741236
Molar Refractivity
108.9452
Polarizability
41.938755
Polar Surface Area
102.23
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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