Molecule

ID:40481

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-3-15-11-8-13-12(16-11)9-4-6-10(14-2)7-5-9/h4-8H,3H2,1-2H3
InChIKey
AFQUGOKSOKISQG-UHFFFAOYSA-N
Canonic Smiles
CCOc1cnc(o1)c1ccc(cc1)OC
Isomeric Smiles
c1(ncc(o1)OCC)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0706632
LogD (pH = 7.4)
2.070664
Log P
2.070664
Molar Refractivity
68.7973
Polarizability
23.462976
Polar Surface Area
44.49
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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