Molecule

ID:41676

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-8-4-3-5-10(13-8)14-6-9(12-7-14)11(15)16-2/h3-7H,1-2H3
InChIKey
YGMATZMQQHWPSX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ncn(c1)c1cccc(n1)C
Isomeric Smiles
c1(ncn(c1)c1nc(ccc1)C)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.68535286
LogD (pH = 7.4)
0.7638044
Log P
0.7649
Molar Refractivity
68.4078
Polarizability
22.063368
Polar Surface Area
57.01
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