Molecule

ID:22393

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄N₂O₄
Molecular Mass
332.39416
Exact Mass
332.17360726
Charge
0
InChI
InChI=1S/C18H24N2O4/c1-17(2,3)23-15(21)19-13-11-20(16(22)24-18(4,5)6)14-10-8-7-9-12(13)14/h7-11H,1-6H3,(H,19,21)
InChIKey
YYBMWALZCQDBPP-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1cn(c2c1cccc2)C(=O)OC(C)(C)C
Isomeric Smiles
n1(cc(c2ccccc12)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.149465
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9760287
LogD (pH = 7.4)
3.9760215
Log P
3.976029
Molar Refractivity
92.1362
Polarizability
36.58099
Polar Surface Area
69.56
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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