Molecule

ID:31327

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-6-7(3-4-8(11)12)5-9-10(6)2/h5H,3-4H2,1-2H3,(H,11,12)
InChIKey
OVOBLZVNLBPYGO-UHFFFAOYSA-N
Canonic Smiles
Cc1c(CCC(=O)O)cnn1C
Isomeric Smiles
n1n(c(c(c1)CCC(=O)O)C)C
Calculated Properties
JChem
Acid pKa
4.2225504
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6304801
LogD (pH = 7.4)
-2.3461344
Log P
0.5625559
Molar Refractivity
56.0197
Polarizability
16.73895
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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