Molecule

ID:17896

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂O₂
Molecular Mass
168.19308
Exact Mass
168.08987763
Charge
0
InChI
InChI=1S/C8H12N2O2/c1-7-9-4-6-10(7)5-2-3-8(11)12/h4,6H,2-3,5H2,1H3,(H,11,12)
InChIKey
ILAKRGWTYGOVOH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1ccnc1C
Isomeric Smiles
n1(c(ncc1)C)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.3613453
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.076564
LogD (pH = 7.4)
-1.4134045
Log P
-1.1020328
Molar Refractivity
43.8892
Polarizability
16.823915
Polar Surface Area
55.12
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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