Molecule

ID:71170

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉ClN₂O
Molecular Mass
290.78786
Exact Mass
290.11859092
Charge
0
InChI
InChI=1S/C16H19ClN2O/c1-9(2)7-13-15-11(5-6-18-16(13)20)12-8-10(17)3-4-14(12)19-15/h3-4,8-9,13,19H,5-7H2,1-2H3,(H,18,20)
InChIKey
SPTWXIHUPUVJAE-UHFFFAOYSA-N
Canonic Smiles
CC(CC1C(=O)NCCc2c1[nH]c1c2cc(cc1)Cl)C
Isomeric Smiles
[nH]1c2c(c3cc(ccc13)Cl)CCNC(=O)C2CC(C)C
Calculated Properties
JChem
Acid pKa
13.750054
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
3.4095666
LogD (pH = 7.4)
3.4095664
Log P
3.4095666
Molar Refractivity
81.488
Polarizability
32.602154
Polar Surface Area
44.89
Rotatable Bonds
2
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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