Molecule

ID:84141

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O
Molecular Mass
140.18298
Exact Mass
140.09496301
Charge
0
InChI
InChI=1S/C7H12N2O/c1-3-4-6-5(2)8-9-7(6)10/h6H,3-4H2,1-2H3,(H,9,10)
InChIKey
FDIDKUSZKOGUBJ-UHFFFAOYSA-N
Canonic Smiles
CCCC1C(=NNC1=O)C
Isomeric Smiles
N1=C(C(CCC)C(=O)N1)C
Calculated Properties
JChem
Acid pKa
11.773812
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.077101
LogD (pH = 7.4)
1.0771723
Log P
1.0771897
Molar Refractivity
38.5947
Polarizability
14.840592
Polar Surface Area
41.46
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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