Molecule

ID:58712

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃
Molecular Mass
169.17784
Exact Mass
169.07389322
Charge
0
InChI
InChI=1S/C8H11NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h5-6,12H,1-4H2
InChIKey
DBWVTDFTWIVIQA-UHFFFAOYSA-N
Canonic Smiles
ON1C(=O)C2C(C1=O)CCCC2
Isomeric Smiles
C1(=O)C2CCCCC2C(=O)N1O
Calculated Properties
JChem
Acid pKa
7.17508
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.50568783
LogD (pH = 7.4)
0.08989319
Log P
0.5147307
Molar Refractivity
40.5948
Polarizability
16.003937
Polar Surface Area
57.61
Rotatable Bonds
0
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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