Molecule

ID:30850

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃
Molecular Mass
169.17784
Exact Mass
169.07389322
Charge
0
InChI
InChI=1S/C8H11NO3/c1-5(2)3-6-4-7(8(10)11)12-9-6/h4-5H,3H2,1-2H3,(H,10,11)
InChIKey
RMWIOKNXSJKWNK-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1noc(c1)C(=O)O)C
Isomeric Smiles
c1(cc(no1)CC(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9340568
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0437963
LogD (pH = 7.4)
-2.0030901
Log P
1.4788691
Molar Refractivity
43.0017
Polarizability
16.02591
Polar Surface Area
63.33
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
References
Bioactivity
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