Molecule

ID:42249

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-2-3-4-11-12-9-7-8(13(14)15)5-6-10(9)16-11/h5-7H,2-4H2,1H3
InChIKey
QBDPKRMYTYRFBB-UHFFFAOYSA-N
Canonic Smiles
CCCCc1nc2c(o1)ccc(c2)[N+](=O)[O-]
Isomeric Smiles
c1(ccc2c(c1)nc(o2)CCCC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9725873
LogD (pH = 7.4)
2.9725876
Log P
2.9725876
Molar Refractivity
58.3174
Polarizability
22.983074
Polar Surface Area
71.85
Rotatable Bonds
4
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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