Molecule

ID:4710

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c13-9-4-2-1-3-8(9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)/t7-/m0/s1
InChIKey
FPQOSKXLHCTVED-ZETCQYMHSA-N
Canonic Smiles
OC(=O)[C@H]1CC(=O)N(C1)c1ccccc1O
Isomeric Smiles
O=C1C[C@@H](CN1c1c(O)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8166292
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3092779
LogD (pH = 7.4)
-2.8976433
Log P
0.37711188
Molar Refractivity
54.999
Polarizability
21.201406
Polar Surface Area
77.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.72
LOG S
-1.15
Solubility (Water)
1.58e+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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