Molecule

ID:74603

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c1-8-7-11(15-12(13)14-8)17-10-5-3-9(16-2)4-6-10/h3-7H,1-2H3,(H2,13,14,15)
InChIKey
SLTWEZDKMKRHHE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Oc1cc(C)nc(n1)N
Isomeric Smiles
n1c(cc(nc1N)C)Oc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
16.260372
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8095866
LogD (pH = 7.4)
1.9656262
Log P
1.9680392
Molar Refractivity
64.9777
Polarizability
24.295042
Polar Surface Area
70.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation