Molecule

ID:82157

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O
Molecular Mass
152.19368
Exact Mass
152.09496301
Charge
0
InChI
InChI=1S/C8H12N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5-6H,2-4H2,1H3,(H,9,10)
InChIKey
PTHGVOCFAZSNNA-UHFFFAOYSA-N
Canonic Smiles
CCCCc1nc(c[nH]1)C=O
Isomeric Smiles
n1c(CCCC)[nH]cc1C=O
Calculated Properties
JChem
Acid pKa
10.238633
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8005231
LogD (pH = 7.4)
1.1900073
Log P
1.2000172
Molar Refractivity
43.7439
Polarizability
16.334314
Polar Surface Area
45.75
Rotatable Bonds
4
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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