Molecule

ID:30685

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-6(8(11)12)5-10-4-3-9-7(10)2/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKey
BJAINAMYPIMBFX-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Cn1ccnc1C
Isomeric Smiles
n1(c(ncc1)C)CC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.288458
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.82611185
LogD (pH = 7.4)
-1.1601491
Log P
-0.8498872
Molar Refractivity
43.7087
Polarizability
16.823866
Polar Surface Area
55.12
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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