Molecule

ID:127806

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₂O₄
Molecular Mass
318.36758
Exact Mass
318.15795719
Charge
0
InChI
InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3
InChIKey
VPRAQYXPZIFIOH-UHFFFAOYSA-N
Canonic Smiles
C#CCN1CC(=O)N(C1=O)COC(=O)C1C(C1(C)C)C=C(C)C
Isomeric Smiles
O=C(OCN1C(=O)CN(C1=O)CC#C)C1C(C=C(C)C)C1(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
1.51
LogD (pH = 5.5)
1.51
Log P
1.51
Rotatable Bonds
6
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
11.75
Polar Surface Area
66.92
Polarizability
33.58
Molar Refractivity
84.25
LOG S
-4.09
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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