Molecule

ID:31374

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-13-6-8(7-14)12-10(13)4-9(15-2)5-11(12)16-3/h4-7H,1-3H3
InChIKey
CTAYNLZGYKRPEJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)cc2c1c(C=O)cn2C
Isomeric Smiles
c1(c2c(n(c1)C)cc(cc2OC)OC)C=O
Calculated Properties
JChem
Rotatable Bonds
3
Lipinski's Rule of Five
true
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6928437
LogD (pH = 7.4)
1.6928437
Log P
1.6928437
Molar Refractivity
61.5516
Polarizability
24.227102
Polar Surface Area
40.46
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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