Molecule

ID:113430

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-13-9(12)5-7-11-8-4-2-3-6-10-8/h2-4,6H,5,7H2,1H3,(H,10,11)
InChIKey
CKZDJCJSSSCYFN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCNc1ccccn1
Isomeric Smiles
C(=O)(CCNc1ncccc1)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.20064767
LogD (pH = 7.4)
0.6393591
Log P
0.68369913
Molar Refractivity
49.9615
Polarizability
18.71372
Polar Surface Area
51.22
Rotatable Bonds
5
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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