Molecule

ID:104264

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈ClN₃O₃
Molecular Mass
239.69982
Exact Mass
239.10366913
Charge
0
InChI
InChI=1S/C8H17N3O3.ClH/c9-4-2-1-3-6(10)8(14)11-5-7(12)13;/h6H,1-5,9-10H2,(H,11,14)(H,12,13);1H
InChIKey
DNTASJHHUSNMTJ-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NCC(=O)O)N.Cl
Isomeric Smiles
Cl.NCCCCC(N)C(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6771429
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-6.7634726
LogD (pH = 7.4)
-5.145684
Log P
-4.201539
Molar Refractivity
50.613
Polarizability
20.304615
Polar Surface Area
118.44
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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