Molecule

ID:52189

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO
Molecular Mass
199.24842
Exact Mass
199.09971404
Charge
0
InChI
InChI=1S/C13H13NO/c1-15-13-8-7-11(9-12(13)14)10-5-3-2-4-6-10/h2-9H,14H2,1H3
InChIKey
DTYBRSLINXBXMP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N)c1ccccc1
Isomeric Smiles
Nc1c(ccc(c1)c1ccccc1)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6123538
LogD (pH = 7.4)
2.6335962
Log P
2.633874
Molar Refractivity
62.3578
Polarizability
25.027222
Polar Surface Area
35.25
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
References
Bioactivity
Navigation