Molecule

ID:52591

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₅
Molecular Mass
263.24602
Exact Mass
263.07937252
Charge
0
InChI
InChI=1S/C13H13NO5/c15-10-6-11(12(16)17)14(7-10)13(18)19-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,16,17)/t11-/m0/s1
InChIKey
RPLLCMZOIFOBIF-NSHDSACASA-N
Canonic Smiles
O=C1CN([C@@H](C1)C(=O)O)C(=O)OCc1ccccc1
Isomeric Smiles
C1(=O)C[C@H](N(C1)C(=O)OCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5392141
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7572259
LogD (pH = 7.4)
-2.1665812
Log P
1.1967182
Molar Refractivity
64.1014
Polarizability
25.078228
Polar Surface Area
83.91
Rotatable Bonds
4
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
References
Bioactivity
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