Molecule

ID:4539

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₂
Molecular Mass
284.3529
Exact Mass
284.15247789
Charge
0
InChI
InChI=1S/C17H20N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-10,12,18,20H,11H2,1-2H3,(H,19,21)
InChIKey
MFDXHRPPSJRQFX-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C(=O)NNCc1ccc(cc1)C(C)C
Isomeric Smiles
N(Cc1ccc(cc1)C(C)C)NC(=O)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
8.402885
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.412002
LogD (pH = 7.4)
3.3760946
Log P
3.4170034
Molar Refractivity
94.7323
Polarizability
32.069103
Polar Surface Area
61.36
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.48
LOG S
-4.23
Solubility (Water)
1.69e-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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