Molecule

ID:77643

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁NO₄
Molecular Mass
315.36364
Exact Mass
315.14705816
Charge
0
InChI
InChI=1S/C18H21NO4/c1-11-13(17(20)21)10-16(18(2,3)4)19(11)12-5-6-14-15(9-12)23-8-7-22-14/h5-6,9-10H,7-8H2,1-4H3,(H,20,21)
InChIKey
LTFRXLQUOHJACP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(n(c1C)c1ccc2c(c1)OCCO2)C(C)(C)C
Isomeric Smiles
n1(c2ccc3c(c2)OCCO3)c(cc(c1C)C(=O)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.3829336
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.69172406
LogD (pH = 7.4)
-0.71591955
Log P
2.8004
Molar Refractivity
97.7171
Polarizability
33.994637
Polar Surface Area
60.69
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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