Molecule
ID:58987
General Information
Molecular Formula
C₈H₁₄N₂
Molecular Mass
138.21016
Exact Mass
138.11569846
Charge
0
InChI
InChI=1S/C8H14N2/c1-4-5-8-6(2)9-10-7(8)3/h4-5H2,1-3H3,(H,9,10)
InChIKey
CBPLVEKPBMMCPF-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(C)n[nH]c1C
Isomeric Smiles
[nH]1c(c(c(n1)C)CCC)C
Calculated Properties
JChem
Acid pKa
16.426645
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0071602
LogD (pH = 7.4)
2.0108724
Log P
2.01092
Molar Refractivity
43.7298
Polarizability
16.105898
Polar Surface Area
28.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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