Molecule

ID:39488

General Information
Structure
Molecular Formula
C₂₁H₂₂N₂O₄
Molecular Mass
366.41038
Exact Mass
366.15795719
Charge
0
InChI
InChI=1S/C21H22N2O4/c24-20(25)13-22-9-11-23(12-10-22)21(26)27-14-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-14H2,(H,24,25)
InChIKey
XNWPGFGLHGFRRP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1CN(CCN1C(=O)OCC1c2c(c3c1cccc3)cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
1.2770722
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.12170774
LogD (pH = 7.4)
-0.3446154
Log P
-0.118332796
Molar Refractivity
101.03
Polarizability
40.317303
Polar Surface Area
70.08
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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