Molecule

ID:47693

General Information
Structure
Molecular Formula
C₁₃H₂₀N₂
Molecular Mass
204.3113
Exact Mass
204.16264865
Charge
0
InChI
InChI=1S/C13H20N2/c1-10-5-7-15(8-6-10)13-4-3-11(2)9-12(13)14/h3-4,9-10H,5-8,14H2,1-2H3
InChIKey
VOBHHJBUKYXVQS-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)c1ccc(cc1N)C
Isomeric Smiles
N1(c2c(cc(cc2)C)N)CCC(CC1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.549152
LogD (pH = 7.4)
2.8963282
Log P
2.9031703
Molar Refractivity
66.9188
Polarizability
24.716467
Polar Surface Area
29.26
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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