Molecule

ID:52773

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂
Molecular Mass
136.19428
Exact Mass
136.10004839
Charge
0
InChI
InChI=1S/C8H12N2/c1-7(9-2)8-4-3-5-10-6-8/h3-7,9H,1-2H3
InChIKey
RYLMQQMCVLCCOT-UHFFFAOYSA-N
Canonic Smiles
CNC(c1cccnc1)C
Isomeric Smiles
c1(C(NC)C)cccnc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.4088914
LogD (pH = 7.4)
-1.1639692
Log P
0.73049724
Molar Refractivity
41.5679
Polarizability
16.496271
Polar Surface Area
24.92
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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