Molecule

ID:18145

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₃
Molecular Mass
173.2096
Exact Mass
173.10519335
Charge
0
InChI
InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
InChIKey
WXNXCEHXYPACJF-ZETCQYMHSA-N
Canonic Smiles
CC(C[C@@H](C(=O)O)NC(=O)C)C
Isomeric Smiles
[C@@H](NC(=O)C)(C(=O)O)CC(C)C
Calculated Properties
JChem
Acid pKa
4.2017617
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8227732
LogD (pH = 7.4)
-2.5380116
Log P
0.49424544
Molar Refractivity
43.6147
Polarizability
17.246698
Polar Surface Area
66.4
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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