Molecule

ID:38434

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)13-9-7-5-4-6-8(9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m1/s1
InChIKey
QJEQJDJFJWWURK-BDAKNGLRSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@H]1CCCC[C@H]1C(=O)O
Isomeric Smiles
[C@@H]1([C@H](CCCC1)NC(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.519663
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.022231
LogD (pH = 7.4)
-0.7484527
Log P
2.044561
Molar Refractivity
61.8919
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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