Molecule

ID:70408

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂N₂
Molecular Mass
112.17288
Exact Mass
112.10004839
Charge
0
InChI
InChI=1S/C6H12N2/c1-5(2)6(3,8)4-7/h5H,8H2,1-3H3
InChIKey
CAOHBROWLMCZRP-UHFFFAOYSA-N
Canonic Smiles
CC(C(C#N)(N)C)C
Isomeric Smiles
C(#N)C(C(C)C)(C)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.72662216
LogD (pH = 7.4)
0.6463508
Log P
0.7994987
Molar Refractivity
33.1855
Polarizability
13.150498
Polar Surface Area
49.81
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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