Molecule

ID:14144

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂N₂O₅
Molecular Mass
382.40978
Exact Mass
382.15287181
Charge
0
InChI
InChI=1S/C21H22N2O5/c1-27-16-7-3-14(4-8-16)18-13-19(15-5-9-17(28-2)10-6-15)23(22-18)20(24)11-12-21(25)26/h3-10,19H,11-13H2,1-2H3,(H,25,26)
InChIKey
QEDYFXWEZZCDMU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1=NN(C(C1)c1ccc(cc1)OC)C(=O)CCC(=O)O
Isomeric Smiles
C1(N(N=C(C1)c1ccc(cc1)OC)C(=O)CCC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.9344027
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.8367196
LogD (pH = 7.4)
-0.7859251
Log P
2.4098837
Molar Refractivity
102.5233
Polarizability
39.576416
Polar Surface Area
88.43
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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