Molecule

ID:73886

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂
Molecular Mass
170.63934
Exact Mass
170.06107604
Charge
0
InChI
InChI=1S/C8H11ClN2/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5,11H,2,10H2,1H3
InChIKey
BYXHQRLOVDLFCT-UHFFFAOYSA-N
Canonic Smiles
CCNc1ccc(cc1N)Cl
Isomeric Smiles
Nc1c(ccc(c1)Cl)NCC
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.5091332
LogD (pH = 7.4)
1.5770124
Log P
1.5779506
Molar Refractivity
50.5056
Polarizability
18.143507
Polar Surface Area
38.05
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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