Molecule

ID:4133

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂O₅
Molecular Mass
252.22338
Exact Mass
252.07462149
Charge
0
InChI
InChI=1S/C11H12N2O5/c1-6(15)12-8-3-2-7(11(17)18)4-9(8)13-10(16)5-14/h2-4,14H,5H2,1H3,(H,12,15)(H,13,16)(H,17,18)
InChIKey
CRHJDPGLFDNPOA-UHFFFAOYSA-N
Canonic Smiles
OCC(=O)Nc1cc(ccc1NC(=O)C)C(=O)O
Isomeric Smiles
CC(=O)Nc1ccc(cc1NC(=O)CO)C(=O)O
Calculated Properties
JChem
Acid pKa
4.022981
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.1984293
LogD (pH = 7.4)
-3.8567493
Log P
-0.7109986
Molar Refractivity
64.7424
Polarizability
23.192865
Polar Surface Area
115.73
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.38
LOG S
-2.51
Solubility (Water)
7.88e-01 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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