Molecule

ID:39502

General Information
Structure
Molecular Formula
C₂₂H₂₄N₂O₄
Molecular Mass
380.43696
Exact Mass
380.17360726
Charge
0
InChI
InChI=1S/C22H24N2O4/c25-21(26)13-24-11-9-15(10-12-24)23-22(27)28-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20H,9-14H2,(H,23,27)(H,25,26)
InChIKey
VLQJIWJYRZIBMP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1CCC(CC1)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1C(CCN(C1)CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
1.280951
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.22559163
LogD (pH = 7.4)
-0.23472175
Log P
-0.22555779
Molar Refractivity
105.5343
Polarizability
42.159683
Polar Surface Area
78.87
Rotatable Bonds
6
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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