Molecule

ID:61045

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂ClNO
Molecular Mass
279.80498
Exact Mass
279.13899201
Charge
0
InChI
InChI=1S/C16H22ClNO/c1-10-6-13-12(3)8-16(4,5)18(15(19)9-17)14(13)7-11(10)2/h6-7,12H,8-9H2,1-5H3
InChIKey
PAEFRLGIAHYTTG-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)N1c2cc(C)c(cc2C(CC1(C)C)C)C
Isomeric Smiles
N1(c2c(cc(c(c2)C)C)C(CC1(C)C)C)C(=O)CCl
Calculated Properties
JChem
Acid pKa
16.74373
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.1078367
LogD (pH = 7.4)
4.1078367
Log P
4.1078367
Molar Refractivity
80.3887
Polarizability
30.868284
Polar Surface Area
20.31
Rotatable Bonds
1
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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