Molecule

ID:115399

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-16-8-7-13-6-5-9-10(12(13)15)3-2-4-11(9)14/h2-6,14H,7-8H2,1H3
InChIKey
LOBLSHPGHMIEFP-UHFFFAOYSA-N
Canonic Smiles
COCCn1ccc2c(c1=O)cccc2O
Isomeric Smiles
c1(=O)c2c(ccn1CCOC)c(O)ccc2
Calculated Properties
JChem
Acid pKa
8.704934
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1970959
LogD (pH = 7.4)
1.1765027
Log P
1.1973649
Molar Refractivity
61.3569
Polarizability
22.77945
Polar Surface Area
49.77
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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