Molecule

ID:58967

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10)
InChIKey
DUMNOWYWTAYLJN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCCNC1=O
Isomeric Smiles
C1(C(=O)NCCC1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.117974
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.1013091
LogD (pH = 7.4)
0.02740005
Log P
0.10234025
Molar Refractivity
42.6683
Polarizability
16.777683
Polar Surface Area
55.4
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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