Molecule

ID:35106

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)5-4-6(10)9-8-5/h4H2,1-3H3,(H,9,10)
InChIKey
VDNOHRWEOSDGQX-UHFFFAOYSA-N
Canonic Smiles
CC(C1=NNC(=O)C1)(C)C
Isomeric Smiles
N1=C(CC(=O)N1)C(C)(C)C
Calculated Properties
JChem
Acid pKa
11.719952
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4445418
LogD (pH = 7.4)
1.4445829
Log P
1.4446025
Molar Refractivity
38.5206
Polarizability
14.840592
Polar Surface Area
41.46
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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