Molecule

ID:5852

General Information
Structure
Molecular Formula
C₁₃H₂₂N₂O₃
Molecular Mass
254.32538
Exact Mass
254.16304257
Charge
0
InChI
InChI=1S/C13H22N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h9,18H,5-8H2,1-4H3
InChIKey
ZHMZILPINCAHPK-UHFFFAOYSA-N
Canonic Smiles
ON1C(C)(C)CC(CC1(C)C)N1C(=O)CCC1=O
Isomeric Smiles
N1(C(=O)CCC1=O)C1CC(N(O)C(C1)(C)C)(C)C
Calculated Properties
JChem
Acid pKa
14.741969
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.11392147
LogD (pH = 7.4)
-0.11358598
Log P
-0.11358168
Molar Refractivity
67.2131
Polarizability
26.672817
Polar Surface Area
60.85
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.09
LOG S
-0.99
Solubility (Water)
2.58e+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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