Molecule

ID:70964

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₄
Molecular Mass
243.29944
Exact Mass
243.14705816
Charge
0
InChI
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9(10(14)15)8-6-4-5-7-8/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKey
WBSJQVRMQOLSAT-VIFPVBQESA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H](C(=O)O)C1CCCC1
Isomeric Smiles
C(=O)([C@H](C1CCCC1)NC(=O)OC(C)(C)C)O
Calculated Properties
JChem
Acid pKa
4.110072
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.822159
LogD (pH = 7.4)
-0.86628777
Log P
2.2262926
Molar Refractivity
61.7657
Polarizability
24.582556
Polar Surface Area
75.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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