Molecule

ID:42200

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁N₃O₄
Molecular Mass
355.38774
Exact Mass
355.15320617
Charge
0
InChI
InChI=1S/C19H21N3O4/c1-26-19(23)17-13-16(22(24)25)7-8-18(17)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKey
YLJPMKACPODZQU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(ccc1N1CCN(CC1)Cc1ccccc1)[N+](=O)[O-]
Isomeric Smiles
c1(c(N2CCN(Cc3ccccc3)CC2)ccc(c1)[N+](=O)[O-])C(=O)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.5397567
LogD (pH = 7.4)
3.203061
Log P
3.5963435
Molar Refractivity
100.4993
Polarizability
37.353596
Polar Surface Area
78.6
Rotatable Bonds
6
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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