Molecule

ID:53028

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-11(2)8-6-7(10(12)13)4-5-9(8)14-3/h4-6H,1-3H3,(H,12,13)
InChIKey
JNUITXIBCUUIQA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N(C)C)C(=O)O
Isomeric Smiles
c1(ccc(c(c1)N(C)C)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
5.0521717
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9950401
LogD (pH = 7.4)
-0.7465566
Log P
1.5812013
Molar Refractivity
54.206
Polarizability
20.015564
Polar Surface Area
49.77
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
No Data Available
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Molecule Details
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References
Bioactivity
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