Molecule

ID:4944

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c1-9(13)7-12-11(14)15-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
InChIKey
GVRXLHLFAABVLJ-UHFFFAOYSA-N
Canonic Smiles
O=C(NCC(=O)C)OCc1ccccc1
Isomeric Smiles
O=C(C)CNC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.777415
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3447608
LogD (pH = 7.4)
1.3447607
Log P
1.3447608
Molar Refractivity
55.2345
Polarizability
21.518803
Polar Surface Area
55.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.89
LOG S
-2.72
Solubility (Water)
3.98e-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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