Molecule

ID:59141

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-3-7(8(11)12)10-5-6(2)4-9-10/h4-5,7H,3H2,1-2H3,(H,11,12)
InChIKey
WVHMKGAITREJPV-UHFFFAOYSA-N
Canonic Smiles
CCC(n1ncc(c1)C)C(=O)O
Isomeric Smiles
n1cc(cn1C(C(=O)O)CC)C
Calculated Properties
JChem
Acid pKa
3.9138136
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.11970884
LogD (pH = 7.4)
-1.7284706
Log P
1.4837972
Molar Refractivity
55.1051
Polarizability
16.81754
Polar Surface Area
55.12
Rotatable Bonds
3
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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