Molecule

ID:54511

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-14-11(15-2)8-6-10-9(13-7-8)4-3-5-12-10/h3-7,11H,1-2H3
InChIKey
VOYWQTGTGIDMGG-UHFFFAOYSA-N
Canonic Smiles
COC(c1cnc2c(c1)nccc2)OC
Isomeric Smiles
c1c(cc2c(n1)cccn2)C(OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.453713
LogD (pH = 7.4)
1.4537572
Log P
1.4537576
Molar Refractivity
54.7986
Polarizability
22.946484
Polar Surface Area
44.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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