Molecule

ID:5887

General Information
Structure
Molecular Formula
C₁₁H₁₁NO₅
Molecular Mass
237.20874
Exact Mass
237.06372246
Charge
0
InChI
InChI=1S/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1
InChIKey
ULQWGBCNOHBNDB-MRVPVSSYSA-N
Canonic Smiles
OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(=O)O
Isomeric Smiles
c1ccccc1C[C@H](C(=O)O)NC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7882268
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.5261087
LogD (pH = 7.4)
-5.9296026
Log P
0.8560558
Molar Refractivity
56.355
Polarizability
21.90776
Polar Surface Area
103.7
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.61
LOG S
-2.31
Solubility (Water)
1.16e+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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