Molecule

ID:5881

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₀N₂O₃
Molecular Mass
228.2881
Exact Mass
228.14739251
Charge
0
InChI
InChI=1S/C11H20N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)
InChIKey
WSVFRGGLURJIMG-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1CCCCC1)NCCCC(=O)O
Isomeric Smiles
C1(NC(=O)NCCCC(=O)O)CCCCC1
Calculated Properties
JChem
Acid pKa
4.318814
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.32051286
LogD (pH = 7.4)
-2.062773
Log P
0.88644606
Molar Refractivity
59.4892
Polarizability
23.17595
Polar Surface Area
78.43
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.18
LOG S
-2.45
Solubility (Water)
8.09e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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