Molecule

ID:39216

General Information
Structure
Molecular Formula
C₁₇H₂₂N₂O₅
Molecular Mass
334.36698
Exact Mass
334.15287181
Charge
0
InChI
InChI=1S/C17H22N2O5/c1-17(2,3)24-16(22)19-14(15(20)21)7-10-9-18-13-6-5-11(23-4)8-12(10)13/h5-6,8-9,14,18H,7H2,1-4H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKey
RFEFILRKWWZSFK-AWEZNQCLSA-N
Canonic Smiles
COc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
3.9227507
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.9270288
LogD (pH = 7.4)
-0.6908858
Log P
2.5108032
Molar Refractivity
87.539
Polarizability
35.202667
Polar Surface Area
100.65
Rotatable Bonds
7
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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