Molecule

ID:18186

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN
Molecular Mass
209.71514
Exact Mass
209.0971272
Charge
0
InChI
InChI=1S/C12H16ClN/c13-11-5-3-10(4-6-11)12(9-14)7-1-2-8-12/h3-6H,1-2,7-9,14H2
InChIKey
LJXNEBZTTYBJJO-UHFFFAOYSA-N
Canonic Smiles
NCC1(CCCC1)c1ccc(cc1)Cl
Isomeric Smiles
C1(c2ccc(cc2)Cl)(CN)CCCC1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.17506966
LogD (pH = 7.4)
1.1364782
Log P
3.1601052
Molar Refractivity
60.3607
Polarizability
23.9591
Polar Surface Area
26.02
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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