Molecule

ID:42938

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-5-3-6(9(11)12)7(10)4-8(5)13-2/h3-4H,10H2,1-2H3,(H,11,12)
InChIKey
MSDGNJASPRYOEY-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)c(cc1C)C(=O)O
Isomeric Smiles
c1(c(cc(c(c1)C)OC)N)C(=O)O
Calculated Properties
JChem
Acid pKa
5.0844674
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1777295
LogD (pH = 7.4)
-0.5531993
Log P
1.807653
Molar Refractivity
49.519
Polarizability
18.111734
Polar Surface Area
72.55
Rotatable Bonds
2
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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