Molecule

ID:30006

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClNO
Molecular Mass
249.73594
Exact Mass
249.09204182
Charge
0
InChI
InChI=1S/C14H16ClNO/c1-10-8-14(2,3)16(13(17)9-15)12-7-5-4-6-11(10)12/h4-8H,9H2,1-3H3
InChIKey
BBTOCXSDAYZGJM-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)N1c2ccccc2C(=CC1(C)C)C
Isomeric Smiles
N1(C(C=C(c2c1cccc2)C)(C)C)C(=O)CCl
Calculated Properties
JChem
Acid pKa
16.706783
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.9700553
LogD (pH = 7.4)
2.9700553
Log P
2.9700553
Molar Refractivity
71.0023
Polarizability
27.173002
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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