Molecule

ID:5458

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m0/s1
InChIKey
SQGYWRZISBCKMW-JTQLQIEISA-N
Canonic Smiles
OC(=O)[C@@H]1CN(C(=O)C1)c1ccc(cc1)C(=O)C
Isomeric Smiles
O=C(C)c1ccc(cc1)N1C(=O)C[C@@H](C1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6256661
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6322674
LogD (pH = 7.4)
-3.095585
Log P
0.2383247
Molar Refractivity
63.4209
Polarizability
24.308928
Polar Surface Area
74.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.75
LOG S
-2.24
Solubility (Water)
1.43e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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