Molecule

ID:121323

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)5-3-8(11)12-2/h4,6H,3,5H2,1-2H3
InChIKey
JMVWOVMCISTHCU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCn1ccnc1C
Isomeric Smiles
n1(c(ncc1)C)CCC(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.9500271
LogD (pH = 7.4)
-0.18119708
Log P
0.06240669
Molar Refractivity
43.9033
Polarizability
17.066874
Polar Surface Area
44.12
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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