Molecule

ID:67005

General Information
Structure
Molecular Formula
C₁₇H₂₂N₂O₄
Molecular Mass
318.36758
Exact Mass
318.15795719
Charge
0
InChI
InChI=1S/C17H22N2O4/c1-16(2,3)23-15(21)19-10-8-17(9-11-19)12-6-4-5-7-13(12)18-14(20)22-17/h4-7H,8-11H2,1-3H3,(H,18,20)
InChIKey
XJSGYDPAFSJFQE-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2ccccc2C2(O1)CCN(CC2)C(=O)OC(C)(C)C
Isomeric Smiles
N1C(=O)OC2(c3c1cccc3)CCN(CC2)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.702969
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4321945
LogD (pH = 7.4)
2.4321926
Log P
2.4321945
Molar Refractivity
86.1403
Polarizability
32.942467
Polar Surface Area
67.87
Rotatable Bonds
2
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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