Molecule

ID:17153

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c14-12(15)9-16-11-5-3-10(4-6-11)13-7-1-2-8-13/h1-8H,9H2,(H,14,15)
InChIKey
DBFJZQQWIHMCMZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)n1cccc1
Isomeric Smiles
c1(n2cccc2)ccc(cc1)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8744955
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2190339
LogD (pH = 7.4)
-1.4445302
Log P
1.8509
Molar Refractivity
68.3582
Polarizability
23.173326
Polar Surface Area
51.46
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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