Molecule

ID:37636

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c1-2-3-9-5-6(8(11)12)4-7(9)10/h6H,2-5H2,1H3,(H,11,12)
InChIKey
WTCXUEZECUORFV-UHFFFAOYSA-N
Canonic Smiles
CCCN1CC(CC1=O)C(=O)O
Isomeric Smiles
C1(C(=O)O)CN(C(=O)C1)CCC
Calculated Properties
JChem
Acid pKa
4.40281
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2269427
LogD (pH = 7.4)
-2.983786
Log P
-0.09795091
Molar Refractivity
42.5131
Polarizability
16.539392
Polar Surface Area
57.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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