Molecule

ID:44605

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₄
Molecular Mass
250.25056
Exact Mass
250.09535694
Charge
0
InChI
InChI=1S/C12H14N2O4/c1-18-12-8-9(2-3-11(12)14(16)17)13-6-4-10(15)5-7-13/h2-3,8H,4-7H2,1H3
InChIKey
VWVGKNTWOBCSTI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1[N+](=O)[O-])N1CCC(=O)CC1
Isomeric Smiles
c1cc(cc(c1[N+](=O)[O-])OC)N1CCC(=O)CC1
Calculated Properties
JChem
Acid pKa
18.635366
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.8465657
LogD (pH = 7.4)
1.846566
Log P
1.846566
Molar Refractivity
66.7499
Polarizability
24.468758
Polar Surface Area
75.36
Rotatable Bonds
3
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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