Molecule

ID:23484

General Information
Structure
Molecular Formula
C₂₁H₂₈N₂O₂
Molecular Mass
340.45922
Exact Mass
340.21507815
Charge
0
InChI
InChI=1S/C21H28N2O2/c1-5-14(3)17-9-7-8-10-20(17)25-19(6-2)21(24)23-18-13-16(22)12-11-15(18)4/h7-14,19H,5-6,22H2,1-4H3,(H,23,24)
InChIKey
PBYZPQVAQPNFDE-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1cc(N)ccc1C)Oc1ccccc1C(CC)C
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1C)C(Oc1c(C(CC)C)cccc1)CC
Calculated Properties
JChem
Acid pKa
12.658265
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.167743
LogD (pH = 7.4)
5.192887
Log P
5.1932197
Molar Refractivity
104.4344
Polarizability
39.365074
Polar Surface Area
64.35
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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