Molecule

ID:120142

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO₄
Molecular Mass
275.29978
Exact Mass
275.11575803
Charge
0
InChI
InChI=1S/C15H17NO4/c1-18-11-7-9-12(15(20-3)14(11)19-2)8-5-4-6-10(17)13(8)16-9/h7,16H,4-6H2,1-3H3
InChIKey
CEEGVJOMOKTGHA-UHFFFAOYSA-N
Canonic Smiles
COc1cc2[nH]c3c(c2c(c1OC)OC)CCCC3=O
Isomeric Smiles
c12c(c3c([nH]1)cc(c(c3OC)OC)OC)CCCC2=O
Calculated Properties
JChem
Acid pKa
12.959258
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.826874
LogD (pH = 7.4)
1.826873
Log P
1.826874
Molar Refractivity
74.6803
Polarizability
29.781563
Polar Surface Area
60.55
Rotatable Bonds
3
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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