Molecule

ID:17779

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-2-3-4-6-5-7(8(11)12)10-9-6/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKey
ZJTXSGLJNBAMJS-UHFFFAOYSA-N
Canonic Smiles
CCCCc1cc([nH]n1)C(=O)O
Isomeric Smiles
c1(cc(n[nH]1)CCCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5220656
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.42177165
LogD (pH = 7.4)
-1.8010678
Log P
1.422213
Molar Refractivity
45.2995
Polarizability
16.800037
Polar Surface Area
65.98
Rotatable Bonds
4
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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