Molecule

ID:38552

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₄
Molecular Mass
255.31014
Exact Mass
255.14705816
Charge
0
InChI
InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-10(11(15)16)8-9-6-4-5-7-9/h6,10H,4-5,7-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
PJAZNVBLRNCMIO-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(C(=O)O)CC1=CCCC1
Isomeric Smiles
C1CC=C(C1)CC(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.120873
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7934902
LogD (pH = 7.4)
-0.89837396
Log P
2.187328
Molar Refractivity
67.2937
Polarizability
26.163534
Polar Surface Area
75.63
Rotatable Bonds
6
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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