Molecule

ID:44592

General Information
Structure
Molecular Formula
C₁₂H₁₆N₂O₄
Molecular Mass
252.26644
Exact Mass
252.111007
Charge
0
InChI
InChI=1S/C12H16N2O4/c1-18-12-8-9(2-3-11(12)14(16)17)13-6-4-10(15)5-7-13/h2-3,8,10,15H,4-7H2,1H3
InChIKey
SNYOQELAUCYAKA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1[N+](=O)[O-])N1CCC(CC1)O
Isomeric Smiles
c1cc(cc(c1[N+](=O)[O-])OC)N1CCC(CC1)O
Calculated Properties
JChem
Acid pKa
15.177862
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.181661
LogD (pH = 7.4)
1.1816622
Log P
1.1816622
Molar Refractivity
67.9988
Polarizability
25.007643
Polar Surface Area
78.52
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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