Molecule

ID:85641

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₄
Molecular Mass
266.29302
Exact Mass
266.12665707
Charge
0
InChI
InChI=1S/C13H18N2O4/c1-7-8(2)11(14(16)17)10(13(4,5)6)12(9(7)3)15(18)19/h1-6H3
InChIKey
MINYPECWDZURGR-UHFFFAOYSA-N
Canonic Smiles
Cc1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C
Isomeric Smiles
[N+](=O)(c1c(c(c(c(c1C(C)(C)C)[N+](=O)[O-])C)C)C)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.9385347
LogD (pH = 7.4)
4.9385347
Log P
4.9385347
Molar Refractivity
74.4969
Polarizability
26.687836
Polar Surface Area
91.64
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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