Molecule

ID:34277

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂
Molecular Mass
170.63934
Exact Mass
170.06107604
Charge
0
InChI
InChI=1S/C8H11ClN2/c1-3-4-7-5-8(9)11-6(2)10-7/h5H,3-4H2,1-2H3
InChIKey
FEGACAXTXUGYEK-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(Cl)nc(n1)C
Isomeric Smiles
n1c(cc(nc1C)CCC)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.680952
LogD (pH = 7.4)
2.6822312
Log P
2.6822476
Molar Refractivity
47.0322
Polarizability
17.690372
Polar Surface Area
25.78
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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