Molecule

ID:5420

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁N₃O₃
Molecular Mass
339.38834
Exact Mass
339.15829155
Charge
0
InChI
InChI=1S/C19H21N3O3/c1-13(23)18(22-11-17(19(20)24)21-12-22)8-9-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13,18,23H,8-9H2,1H3,(H2,20,24)/t13-,18+/m0/s1
InChIKey
UYAJDVNLQJVRHD-SCLBCKFNSA-N
Canonic Smiles
C[C@@H]([C@H](n1cnc(c1)C(=O)N)CCOc1ccc2c(c1)cccc2)O
Isomeric Smiles
c1n(cnc1C(=O)N)[C@@H]([C@@H](O)C)CCOc1ccc2ccccc2c1
Calculated Properties
JChem
Acid pKa
13.880736
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7904732
LogD (pH = 7.4)
1.7946153
Log P
1.7946687
Molar Refractivity
94.865
Polarizability
37.49844
Polar Surface Area
90.37
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.08
LOG S
-3.96
Solubility (Water)
3.69e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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