Molecule

ID:5882

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₄N₂O₃
Molecular Mass
256.34126
Exact Mass
256.17869264
Charge
0
InChI
InChI=1S/C13H24N2O3/c16-12(17)9-5-2-6-10-14-13(18)15-11-7-3-1-4-8-11/h11H,1-10H2,(H,16,17)(H2,14,15,18)
InChIKey
KFTVEPYSUSWBRD-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1CCCCC1)NCCCCCC(=O)O
Isomeric Smiles
C1(NC(=O)NCCCCCC(=O)O)CCCCC1
Calculated Properties
JChem
Acid pKa
4.3939505
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.63841236
LogD (pH = 7.4)
-1.1170778
Log P
1.7755834
Molar Refractivity
68.6912
Polarizability
26.837141
Polar Surface Area
78.43
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.91
LOG S
-2.65
Solubility (Water)
5.74e-01 g/l
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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