Molecule

ID:37689

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c10-7(8(11)12)9-5-3-1-2-4-6-9/h1-6H2,(H,11,12)
InChIKey
WMSWJANKPKLGLT-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)O)N1CCCCCC1
Isomeric Smiles
C(=O)(N1CCCCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2984667
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5696689
LogD (pH = 7.4)
-2.766803
Log P
0.6715928
Molar Refractivity
42.7972
Polarizability
16.539392
Polar Surface Area
57.61
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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