Molecule

ID:4094

General Information
Structure
Molecular Formula
C₁₃H₂₃NO₃
Molecular Mass
241.32662
Exact Mass
241.1677936
Charge
0
InChI
InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,16)/t11-/m1/s1
InChIKey
BDSGOSWEKUGHOV-LLVKDONJSA-N
Canonic Smiles
O=C[C@H](C1CCCCC1)NC(=O)OC(C)(C)C
Isomeric Smiles
N([C@H](C=O)C1CCCCC1)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.954132
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5122452
LogD (pH = 7.4)
2.512245
Log P
2.5122452
Molar Refractivity
65.4413
Polarizability
25.933228
Polar Surface Area
55.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.72
LOG S
-2.86
Solubility (Water)
3.36e-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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