Molecule

ID:76647

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂N₂O₄
Molecular Mass
378.42108
Exact Mass
378.15795719
Charge
0
InChI
InChI=1S/C22H22N2O4/c1-3-27-19-11-14-9-10-23-18(17(14)12-20(19)28-4-2)13-24-21(25)15-7-5-6-8-16(15)22(24)26/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKey
HDYYLGGDCYDRRN-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc2c(cc1OCC)CCN=C2CN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
N1(C(=O)c2c(cccc2)C1=O)CC1=NCCc2c1cc(c(c2)OCC)OCC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.4675372
LogD (pH = 7.4)
2.8169217
Log P
2.8238208
Molar Refractivity
106.8002
Polarizability
39.727623
Polar Surface Area
68.2
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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