Molecule

ID:59078

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c1-12-9-6-8(15-2)4-3-7(9)5-10(12)11(13)14/h3-4,6,10H,5H2,1-2H3,(H,13,14)
InChIKey
DKAWNVQXVWYVSR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)N(C)C(C2)C(=O)O
Isomeric Smiles
N1(c2c(CC1C(=O)O)ccc(c2)OC)C
Calculated Properties
JChem
Acid pKa
4.0126505
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.15610345
LogD (pH = 7.4)
-1.4983243
Log P
1.6534466
Molar Refractivity
56.0893
Polarizability
21.156157
Polar Surface Area
49.77
Rotatable Bonds
2
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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