Molecule

ID:129227

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃NO₃
Molecular Mass
301.38012
Exact Mass
301.1677936
Charge
0
InChI
InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3
InChIKey
YJQZYXCXBBCEAQ-UHFFFAOYSA-N
Canonic Smiles
CC(NCC(c1ccc(cc1)O)O)CCc1ccc(cc1)O
Isomeric Smiles
OC(c1ccc(O)cc1)CNC(C)CCc1ccc(O)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
0.88
LogD (pH = 5.5)
-0.03
Log P
2.20
Rotatable Bonds
7
H Donor
4
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
9.89
Polar Surface Area
72.72
Polarizability
34.39
Molar Refractivity
87.62
LOG S
-2.46
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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