Molecule

ID:28501

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂
Molecular Mass
186.25296
Exact Mass
186.11569846
Charge
0
InChI
InChI=1S/C12H14N2/c1-4-12-10(5-6-13-12)7-9(1)8-14-11-2-3-11/h1,4-7,11,13-14H,2-3,8H2
InChIKey
TVNKCYWCLOJUFV-UHFFFAOYSA-N
Canonic Smiles
c1[nH]c2c(c1)cc(cc2)CNC1CC1
Isomeric Smiles
c12c([nH]cc1)ccc(c2)CNC1CC1
Calculated Properties
JChem
Acid pKa
16.408566
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-1.0729252
LogD (pH = 7.4)
0.043056827
Log P
2.0959213
Molar Refractivity
57.6037
Polarizability
23.795559
Polar Surface Area
27.82
Rotatable Bonds
3
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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