Molecule

ID:25427

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₂
Molecular Mass
319.39694
Exact Mass
319.15722892
Charge
0
InChI
InChI=1S/C21H21NO2/c1-4-5-15-6-8-16(9-7-15)19-12-18(21(23)24)17-11-13(2)10-14(3)20(17)22-19/h6-12H,4-5H2,1-3H3,(H,23,24)
InChIKey
AIQCBINKOKQECU-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)CCC)C(=O)O)cc(cc2C)C
Calculated Properties
JChem
Acid pKa
3.6046305
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.3466744
LogD (pH = 7.4)
2.9047716
Log P
6.2509604
Molar Refractivity
96.3253
Polarizability
39.3057
Polar Surface Area
50.19
Rotatable Bonds
4
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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