Molecule

ID:5520

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3/t10-/m1/s1
InChIKey
AIXMJTYHQHQJLU-SNVBAGLBSA-N
Canonic Smiles
COC(=O)C[C@@H]1ON=C(C1)c1ccc(cc1)O
Isomeric Smiles
COC(=O)C[C@@H]1ON=C(C1)c1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
8.964134
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4630516
LogD (pH = 7.4)
1.4620136
Log P
1.4737674
Molar Refractivity
60.1093
Polarizability
23.467617
Polar Surface Area
68.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.22
LOG S
-2.78
Solubility (Water)
3.89e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation