Molecule

ID:33698

General Information
Structure
Molecular Formula
C₇H₁₁ClN₂
Molecular Mass
158.62864
Exact Mass
158.06107604
Charge
0
InChI
InChI=1S/C7H11ClN2/c1-4-10-6(3)7(8)5(2)9-10/h4H2,1-3H3
InChIKey
YMYAQCUZISCOIL-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1C)Cl)C
Isomeric Smiles
n1n(c(c(c1C)Cl)C)CC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.6923385
LogD (pH = 7.4)
1.692883
Log P
1.69289
Molar Refractivity
54.256
Polarizability
16.175697
Polar Surface Area
17.82
Rotatable Bonds
1
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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