Molecule

ID:51115

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₂O
Molecular Mass
138.1671
Exact Mass
138.07931295
Charge
0
InChI
InChI=1S/C7H10N2O/c10-4-6-3-7(9-8-6)5-1-2-5/h3,5,10H,1-2,4H2,(H,8,9)
InChIKey
IOKIHFGBGDBSBB-UHFFFAOYSA-N
Canonic Smiles
OCc1[nH]nc(c1)C1CC1
Isomeric Smiles
n1c(cc([nH]1)CO)C1CC1
Calculated Properties
JChem
Acid pKa
14.011108
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.34066987
LogD (pH = 7.4)
0.34124017
Log P
0.34124756
Molar Refractivity
38.4295
Polarizability
14.320725
Polar Surface Area
48.91
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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