Molecule

ID:74153

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₃
Molecular Mass
259.26062
Exact Mass
259.09569129
Charge
0
InChI
InChI=1S/C13H13N3O3/c1-18-15-9-5-3-2-4-8(9)12-10(15)6-7-11-13(12)14-19-16(11)17/h6-7H,2-5H2,1H3
InChIKey
GQRMTBQMVATMLA-UHFFFAOYSA-N
Canonic Smiles
COn1c2CCCCc2c2c1ccc1c2no[n+]1[O-]
Isomeric Smiles
n1c2c([n+](o1)[O-])ccc1c2c2c(n1OC)CCCC2
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0127
LogD (pH = 7.4)
2.0127
Log P
2.0127
Molar Refractivity
91.693
Polarizability
27.666481
Polar Surface Area
65.65
Rotatable Bonds
1
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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