Molecule

ID:58675

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O
Molecular Mass
152.19368
Exact Mass
152.09496301
Charge
0
InChI
InChI=1S/C8H12N2O/c1-5(11)4-8-6(2)9-10-7(8)3/h4H2,1-3H3,(H,9,10)
InChIKey
RLNUZSMCJBZMAT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cc1c(C)n[nH]c1C
Isomeric Smiles
[nH]1c(c(c(n1)C)CC(=O)C)C
Calculated Properties
JChem
Acid pKa
13.992574
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.57260126
LogD (pH = 7.4)
0.5756954
Log P
0.5757351
Molar Refractivity
44.3453
Polarizability
16.258825
Polar Surface Area
45.75
Rotatable Bonds
2
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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