Molecule

ID:34649

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
InChIKey
NHZMQXZHNVQTQA-UHFFFAOYSA-N
Canonic Smiles
NCc1c(CO)cnc(c1O)C
Isomeric Smiles
c1(c(c(ncc1CO)C)O)CN
Calculated Properties
JChem
LogD (pH = 7.4)
-1.83
LogD (pH = 5.5)
-3.36
Log P
-1.61
Rotatable Bonds
2
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
9.60
Polar Surface Area
79.37
Polarizability
17.52
Molar Refractivity
45.76
LOG S
0.84
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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