Molecule

ID:31991

General Information
Structure
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-10-6-4-2-3-5(6)7(9-10)8(11)12/h2-4H2,1H3,(H,11,12)
InChIKey
VJHXHXGIWYIILZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn(c2c1CCC2)C
Isomeric Smiles
c1(nn(c2c1CCC2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1551218
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1053491
LogD (pH = 7.4)
-2.2370906
Log P
1.2163184
Molar Refractivity
54.7583
Polarizability
15.945107
Polar Surface Area
55.12
Rotatable Bonds
1
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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