Molecule

ID:74560

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈N₂O₄
Molecular Mass
326.34652
Exact Mass
326.12665707
Charge
0
InChI
InChI=1S/C18H18N2O4/c1-22-13-7-6-10(8-15(13)23-2)16-11(9-19)18(20)24-14-5-3-4-12(21)17(14)16/h6-8,16H,3-5,20H2,1-2H3
InChIKey
CSSXJVCMPZLGJK-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(N)OC2=C(C1c1ccc(c(c1)OC)OC)C(=O)CCC2
Isomeric Smiles
O1C2=C(C(c3cc(c(cc3)OC)OC)C(=C1N)C#N)C(=O)CCC2
Calculated Properties
JChem
Acid pKa
19.41059
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.5565882
LogD (pH = 7.4)
1.5567052
Log P
1.5567067
Molar Refractivity
98.9423
Polarizability
33.605713
Polar Surface Area
94.57
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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