Molecule

ID:78154

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₃
Molecular Mass
238.28292
Exact Mass
238.13174245
Charge
0
InChI
InChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)14-10-6-4-5-9(13-10)7-8-15/h4-6,15H,7-8H2,1-3H3,(H,13,14,16)
InChIKey
VZPRWWONPMXDGF-UHFFFAOYSA-N
Canonic Smiles
OCCc1cccc(n1)NC(=O)OC(C)(C)C
Isomeric Smiles
OCCc1cccc(n1)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.910997
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.803005
LogD (pH = 7.4)
1.8120096
Log P
1.8121269
Molar Refractivity
65.4999
Polarizability
24.777645
Polar Surface Area
71.45
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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