Molecule

ID:76361

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O
Molecular Mass
248.70812
Exact Mass
248.07164073
Charge
0
InChI
InChI=1S/C13H13ClN2O/c1-2-6-12-11(13(14)17)9-15-16(12)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3
InChIKey
WGSJOUNRMCLMHQ-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(cnn1c1ccccc1)C(=O)Cl
Isomeric Smiles
n1cc(c(n1c1ccccc1)CCC)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.416614
LogD (pH = 7.4)
3.416629
Log P
3.4166293
Molar Refractivity
69.8091
Polarizability
26.59887
Polar Surface Area
34.89
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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