Molecule

ID:90588

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₂
Molecular Mass
172.65522
Exact Mass
172.07672611
Charge
0
InChI
InChI=1S/C8H12N2.ClH/c1-6-3-7(2)8(4-9)10-5-6;/h3,5H,4,9H2,1-2H3;1H
InChIKey
CRZCWKXFDPCJAK-UHFFFAOYSA-N
Canonic Smiles
NCc1ncc(cc1C)C.Cl
Isomeric Smiles
n1cc(cc(c1CN)C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7652017
LogD (pH = 7.4)
-0.20618588
Log P
0.9896565
Molar Refractivity
41.9347
Polarizability
16.33867
Polar Surface Area
38.91
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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