Molecule

ID:120197

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN
Molecular Mass
209.71514
Exact Mass
209.0971272
Charge
0
InChI
InChI=1S/C12H15N.ClH/c1-2-5-10-6-3-7-11-8-4-9-13-12(10)11;/h2-3,6-7,13H,1,4-5,8-9H2;1H
InChIKey
NXQKYVUCHGVWGI-UHFFFAOYSA-N
Canonic Smiles
C=CCc1cccc2c1NCCC2.Cl
Isomeric Smiles
c12NCCCc1cccc2CC=C.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0058749
LogD (pH = 7.4)
3.028752
Log P
3.0290518
Molar Refractivity
58.4497
Polarizability
21.517902
Polar Surface Area
12.03
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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