Molecule

ID:22868

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₃
Molecular Mass
300.3523
Exact Mass
300.14739251
Charge
0
InChI
InChI=1S/C17H20N2O3/c1-3-15(22-13-7-5-4-6-8-13)17(20)19-14-11-12(18)9-10-16(14)21-2/h4-11,15H,3,18H2,1-2H3,(H,19,20)
InChIKey
SJMRJWAUNHWQAM-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1cc(N)ccc1OC)Oc1ccccc1
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1OC)C(Oc1ccccc1)CC
Calculated Properties
JChem
Acid pKa
11.496233
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.7772675
LogD (pH = 7.4)
2.831774
Log P
2.832549
Molar Refractivity
87.0646
Polarizability
32.819138
Polar Surface Area
73.58
Rotatable Bonds
6
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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