Molecule

ID:104166

General Information
Structure
Molecular Formula
C₇H₁₃NO₄
Molecular Mass
175.18242
Exact Mass
175.0844579
Charge
0
InChI
InChI=1S/C7H13NO4/c9-6(10)2-1-4-8-5-3-7(11)12/h8H,1-5H2,(H,9,10)(H,11,12)
InChIKey
SRGQUICKDUQCKO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNCCCC(=O)O
Isomeric Smiles
OC(=O)CCCNCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3644464
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.1829543
LogD (pH = 7.4)
-5.919053
Log P
-3.1716874
Molar Refractivity
41.0164
Polarizability
16.30556
Polar Surface Area
86.63
Rotatable Bonds
7
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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