Molecule

ID:48283

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₂O₄
Molecular Mass
300.30924
Exact Mass
300.111007
Charge
0
InChI
InChI=1S/C16H16N2O4/c1-2-17(11-12-6-4-3-5-7-12)14-9-8-13(16(19)20)10-15(14)18(21)22/h3-10H,2,11H2,1H3,(H,19,20)
InChIKey
WJFPNBRJFRKYJG-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc(cc1[N+](=O)[O-])C(=O)O)Cc1ccccc1
Isomeric Smiles
c1([N+](=O)[O-])c(N(Cc2ccccc2)CC)ccc(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.338304
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.5713468
LogD (pH = 7.4)
0.8253524
Log P
3.7601378
Molar Refractivity
84.4287
Polarizability
30.78909
Polar Surface Area
86.36
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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