Molecule

ID:120171

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃NO₃
Molecular Mass
301.38012
Exact Mass
301.1677936
Charge
0
InChI
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
InChIKey
JRWZLRBJNMZMFE-UHFFFAOYSA-N
Canonic Smiles
C[C@H](CCc1ccc(cc1)O)NCCc1ccc(c(c1)O)O
Isomeric Smiles
c1(c(ccc(c1)CCN[C@@H](CCc1ccc(cc1)O)C)O)O
Calculated Properties
JChem
Acid pKa
10.141794
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
0.55885684
LogD (pH = 7.4)
1.1584939
Log P
2.6162553
Molar Refractivity
88.3911
Polarizability
34.158314
Polar Surface Area
72.72
Rotatable Bonds
7
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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