Molecule

ID:5912

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₅NO₃
Molecular Mass
243.3425
Exact Mass
243.18344367
Charge
0
InChI
InChI=1S/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/t11-,12+/m0/s1
InChIKey
GSYSEQUYQXPNHH-NWDGAFQWSA-N
Canonic Smiles
N[C@H]([C@H](C(=O)OC(C)C)O)CC1CCCCC1
Isomeric Smiles
N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
12.144115
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0540854
LogD (pH = 7.4)
0.2998273
Log P
1.834321
Molar Refractivity
66.0707
Polarizability
26.860298
Polar Surface Area
72.55
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.89
LOG S
-2.23
Solubility (Water)
1.44e+00 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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