Molecule

ID:3284

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₄
Molecular Mass
311.33188
Exact Mass
311.11575803
Charge
0
InChI
InChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3
InChIKey
JRPJCFILHCLEJI-UHFFFAOYSA-N
Canonic Smiles
COC1=CC(=O)c2c(C1=O)c(COc1ccccc1)c(n2C)C
Isomeric Smiles
C1=C(C(=O)c2c(C1=O)n(c(c2COc1ccccc1)C)C)OC
Calculated Properties
JChem
Acid pKa
12.612915
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.078412
LogD (pH = 7.4)
2.0784094
Log P
2.078412
Molar Refractivity
88.6603
Polarizability
32.718746
Polar Surface Area
57.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.75
LOG S
-3.68
Solubility (Water)
6.46e-02 g/l
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
References
Bioactivity
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