Molecule

ID:83149

General Information
Structure
Molecular Formula
C₁₈H₁₈N₂O₄
Molecular Mass
326.34652
Exact Mass
326.12665707
Charge
0
InChI
InChI=1S/C18H18N2O4/c1-3-22-18(21)15-10(2)24-17(20)13(9-19)16(15)12-4-5-14-11(8-12)6-7-23-14/h4-5,8,16H,3,6-7,20H2,1-2H3
InChIKey
KWELIDBQDROCMM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(C)OC(=C(C1c1ccc2c(c1)CCO2)C#N)N
Isomeric Smiles
O1C(=C(C(c2ccc3c(c2)CCO3)C(=C1C)C(=O)OCC)C#N)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.8457257
LogD (pH = 7.4)
1.8459103
Log P
1.8459126
Molar Refractivity
99.0076
Polarizability
33.54356
Polar Surface Area
94.57
Rotatable Bonds
4
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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