Molecule

ID:35239

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉NO₄
Molecular Mass
301.33706
Exact Mass
301.13140809
Charge
0
InChI
InChI=1S/C17H19NO4/c1-11-15(12(2)19)10-16(18(11)9-8-17(20)21)13-4-6-14(22-3)7-5-13/h4-7,10H,8-9H2,1-3H3,(H,20,21)
InChIKey
VVUMIWJHGFWKAR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1cc(c(n1CCC(=O)O)C)C(=O)C
Isomeric Smiles
n1(c(cc(c1C)C(=O)C)c1ccc(cc1)OC)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.2126656
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8518599
LogD (pH = 7.4)
-0.8662327
Log P
2.158566
Molar Refractivity
83.5269
Polarizability
33.021294
Polar Surface Area
68.53
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
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Molecule Details
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References
Bioactivity
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