Molecule

ID:22905

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂O₂
Molecular Mass
304.77138
Exact Mass
304.09785547
Charge
0
InChI
InChI=1S/C16H17ClN2O2/c1-10-8-12(6-7-13(10)17)21-9-16(20)19-15-5-3-4-14(18)11(15)2/h3-8H,9,18H2,1-2H3,(H,19,20)
InChIKey
VUNYYLODJVJDOK-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1C)N)COc1ccc(c(c1)C)Cl
Isomeric Smiles
c1(c(NC(=O)COc2cc(c(cc2)Cl)C)cccc1N)C
Calculated Properties
JChem
Acid pKa
12.60201
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.522555
LogD (pH = 7.4)
3.5297263
Log P
3.5298212
Molar Refractivity
86.4707
Polarizability
32.011044
Polar Surface Area
64.35
Rotatable Bonds
4
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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