Molecule

ID:44562

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClNO
Molecular Mass
245.70418
Exact Mass
245.06074169
Charge
0
InChI
InChI=1S/C14H12ClNO/c15-12-6-8-13(9-7-12)16-10-14(17)11-4-2-1-3-5-11/h1-9,16H,10H2
InChIKey
SJWIVINUBMHTIV-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NCC(=O)c1ccccc1
Isomeric Smiles
C(=O)(CNc1ccc(Cl)cc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
16.497595
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.281949
LogD (pH = 7.4)
3.2822866
Log P
3.282291
Molar Refractivity
70.9583
Polarizability
26.645336
Polar Surface Area
29.1
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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