Molecule

ID:25371

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₃
Molecular Mass
335.39634
Exact Mass
335.15214354
Charge
0
InChI
InChI=1S/C21H21NO3/c1-3-4-10-25-16-7-5-6-15(12-16)20-13-18(21(23)24)17-11-14(2)8-9-19(17)22-20/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,24)
InChIKey
SSRGVEWUSAPTIF-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)O)C
Isomeric Smiles
c1(c2c(nc(c1)c1cc(OCCCC)ccc1)ccc(c2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5846357
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.5808418
LogD (pH = 7.4)
2.149335
Log P
5.5012083
Molar Refractivity
97.3777
Polarizability
40.094048
Polar Surface Area
59.42
Rotatable Bonds
6
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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