Molecule

ID:36229

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉NO₄
Molecular Mass
313.34776
Exact Mass
313.13140809
Charge
0
InChI
InChI=1S/C18H19NO4/c1-21-16-11-18(23-3)17(22-2)10-13(16)6-9-15(20)12-4-7-14(19)8-5-12/h4-11H,19H2,1-3H3/b9-6+
InChIKey
QRCJOGDGBXUHKG-RMKNXTFCSA-N
Canonic Smiles
COc1cc(OC)c(cc1/C=C/C(=O)c1ccc(cc1)N)OC
Isomeric Smiles
c1c(c(/C=C/C(=O)c2ccc(N)cc2)cc(c1OC)OC)OC
Calculated Properties
JChem
Acid pKa
16.89085
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.5871286
LogD (pH = 7.4)
2.5883696
Log P
2.5883856
Molar Refractivity
90.967
Polarizability
34.02299
Polar Surface Area
70.78
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
No Data Available
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Molecule Details
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References
Bioactivity
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