Molecule

ID:57578

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂
Molecular Mass
124.18358
Exact Mass
124.10004839
Charge
0
InChI
InChI=1S/C7H12N2/c1-4-7-5(2)8-9-6(7)3/h4H2,1-3H3,(H,8,9)
InChIKey
MGSZBMLUKBKFIH-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)n[nH]c1C
Isomeric Smiles
[nH]1c(c(c(n1)C)CC)C
Calculated Properties
JChem
Acid pKa
16.455814
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5625724
LogD (pH = 7.4)
1.5663036
Log P
1.5663514
Molar Refractivity
39.1288
Polarizability
14.2626
Polar Surface Area
28.68
Rotatable Bonds
1
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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