Molecule

ID:114735

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-7-9(6-11(14)15)8-4-3-5-10(16-2)12(8)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)
InChIKey
ONWODWWUWQFYSF-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1[nH]c(c2CC(=O)O)C
Isomeric Smiles
[nH]1c(c(c2c1c(OC)ccc2)CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.4576244
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.67297626
LogD (pH = 7.4)
-1.09128
Log P
1.7516462
Molar Refractivity
60.065
Polarizability
24.001366
Polar Surface Area
62.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
References
Bioactivity
Navigation
CAS 50995-52-3|(7-methoxy-2-methyl-1H-indol-3-yl)acetic acid|(7-Methoxy-2-methyl-1H-indol-3-yl)-acetic acid|2-(7-methoxy-2-methyl-1H-indol-3-yl)acetic acid | Molfinder