Molecule

ID:58794

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c11-4-3-10-9(14)7-5-6(12)1-2-8(7)13/h1-2,5,11-13H,3-4H2,(H,10,14)
InChIKey
YNCOLLPSNIHBGO-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1cc(O)ccc1O
Isomeric Smiles
c1(cc(c(cc1)O)C(=O)NCCO)O
Calculated Properties
JChem
Acid pKa
8.579733
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
0.39997053
LogD (pH = 7.4)
0.37269986
Log P
0.40032953
Molar Refractivity
50.2872
Polarizability
18.76173
Polar Surface Area
89.79
Rotatable Bonds
3
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
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References
Bioactivity
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