Molecule

ID:23544

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇ClN₂O₂
Molecular Mass
304.77138
Exact Mass
304.09785547
Charge
0
InChI
InChI=1S/C16H17ClN2O2/c1-10-6-14(7-11(2)16(10)17)21-9-15(20)19-13-5-3-4-12(18)8-13/h3-8H,9,18H2,1-2H3,(H,19,20)
InChIKey
SLJCRQXIWAYTIK-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)N)COc1cc(C)c(c(c1)C)Cl
Isomeric Smiles
c1(c(cc(cc1C)OCC(=O)Nc1cc(N)ccc1)C)Cl
Calculated Properties
JChem
Acid pKa
12.554881
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5209832
LogD (pH = 7.4)
3.5297058
Log P
3.5298212
Molar Refractivity
86.4707
Polarizability
32.01032
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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