Molecule

ID:10213

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c1-16-10-7-11(17-2)15-12(14-10)8-3-5-9(13)6-4-8/h3-7H,13H2,1-2H3
InChIKey
QMGUXTLACGZGBE-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)nc(n1)c1ccc(cc1)N
Isomeric Smiles
c1c(nc(nc1OC)c1ccc(cc1)N)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.4749732
LogD (pH = 7.4)
2.477894
Log P
2.4779313
Molar Refractivity
76.3872
Polarizability
24.989105
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