Molecule

ID:38463

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₄
Molecular Mass
243.29944
Exact Mass
243.14705816
Charge
0
InChI
InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-12(9(14)15)7-5-4-6-8-12/h4-8H2,1-3H3,(H,13,16)(H,14,15)
InChIKey
URBHKVWOYIMKNO-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CCCCC1)C(=O)O)OC(C)(C)C
Isomeric Smiles
C1(NC(=O)OC(C)(C)C)(C(=O)O)CCCCC1
Calculated Properties
JChem
Acid pKa
4.064294
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9241789
LogD (pH = 7.4)
-0.74900055
Log P
2.3720396
Molar Refractivity
61.9304
Polarizability
24.582556
Polar Surface Area
75.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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