Molecule

ID:34584

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O
Molecular Mass
140.18298
Exact Mass
140.09496301
Charge
0
InChI
InChI=1S/C7H12N2O/c1-7(2,3)5-4-8-6(10)9-5/h4H,1-3H3,(H2,8,9,10)
InChIKey
GGHBCYJQKCJGOD-UHFFFAOYSA-N
Canonic Smiles
CC(c1c[nH]c(=O)[nH]1)(C)C
Isomeric Smiles
[nH]1c(=O)[nH]cc1C(C)(C)C
Calculated Properties
JChem
Acid pKa
10.811002
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.0996916
LogD (pH = 7.4)
1.0995377
Log P
1.0996937
Molar Refractivity
39.5574
Polarizability
15.003655
Polar Surface Area
41.13
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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