Molecule

ID:59487

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂O
Molecular Mass
140.18298
Exact Mass
140.09496301
Charge
0
InChI
InChI=1S/C7H12N2O/c1-5-6(2)9(3)7(4-10)8-5/h10H,4H2,1-3H3
InChIKey
URGOUROOMPQDGO-UHFFFAOYSA-N
Canonic Smiles
OCc1nc(c(n1C)C)C
Isomeric Smiles
n1c(n(c(c1C)C)C)CO
Calculated Properties
JChem
Acid pKa
14.05189
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.965457
LogD (pH = 7.4)
-0.3075316
Log P
-0.28479996
Molar Refractivity
39.7936
Polarizability
14.897174
Polar Surface Area
38.05
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
No Data Available
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Molecule Details
References
Bioactivity
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