Molecule

ID:85384

General Information
Structure
Molecular Formula
C₇H₁₂N₂O
Molecular Mass
140.18298
Exact Mass
140.09496301
Charge
0
InChI
InChI=1S/C7H12N2O/c1-3-4-6-5(2)7(10)9-8-6/h5H,3-4H2,1-2H3,(H,9,10)
InChIKey
AKKJMDKYKXLXAJ-UHFFFAOYSA-N
Canonic Smiles
CC1C(=NNC1=O)CCC
Isomeric Smiles
N1=C(C(C)C(=O)N1)CCC
Calculated Properties
JChem
Acid pKa
11.756484
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3330848
LogD (pH = 7.4)
1.333139
Log P
1.333157
Molar Refractivity
38.6206
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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