Molecule

ID:119136

General Information
Structure
Molecular Formula
C₂₃H₂₅NO₄
Molecular Mass
379.4489
Exact Mass
379.17835829
Charge
0
InChI
InChI=1S/C23H25NO4/c1-5-6-7-15-10-14(2)22-17(11-15)18(23(25)26)13-19(24-22)16-8-9-20(27-3)21(12-16)28-4/h8-13H,5-7H2,1-4H3,(H,25,26)
InChIKey
QDQCWCWBAMFZFP-UHFFFAOYSA-N
Canonic Smiles
CCCCc1cc(C)c2c(c1)c(cc(n2)c1ccc(c(c1)OC)OC)C(=O)O
Isomeric Smiles
n1c2c(c(cc1c1cc(c(cc1)OC)OC)C(=O)O)cc(cc2C)CCCC
Calculated Properties
JChem
Acid pKa
3.601346
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.9608498
LogD (pH = 7.4)
2.5199883
Log P
5.8667655
Molar Refractivity
108.8115
Polarizability
44.342422
Polar Surface Area
68.65
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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