Molecule

ID:6086

General Information
Structure
Molecular Formula
C₁₃H₂₆N₂O₂
Molecular Mass
242.35774
Exact Mass
242.19942808
Charge
0
InChI
InChI=1S/C13H26N2O2/c1-6-9(7-2)15-11(16)8-10(12(14)17)13(3,4)5/h9-10H,6-8H2,1-5H3,(H2,14,17)(H,15,16)/t10-/m0/s1
InChIKey
UVHRROJQACYJNP-JTQLQIEISA-N
Canonic Smiles
CCC(NC(=O)C[C@H](C(C)(C)C)C(=O)N)CC
Isomeric Smiles
NC(=O)[C@@H](C(C)(C)C)CC(=O)NC(CC)CC
Calculated Properties
JChem
Acid pKa
16.053759
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6043508
LogD (pH = 7.4)
1.6043568
Log P
1.6043568
Molar Refractivity
68.4927
Polarizability
27.091818
Polar Surface Area
72.19
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.1
LOG S
-3.01
Solubility (Water)
2.36e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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