Molecule

ID:116992

General Information
Structure
Molecular Formula
C₁₀H₁₂N₄O
Molecular Mass
204.22848
Exact Mass
204.10111102
Charge
0
InChI
InChI=1S/C10H12N4O/c1-15-9-4-2-8(3-5-9)14-7-12-13-10(14)6-11/h2-5,7H,6,11H2,1H3
InChIKey
OBRGVSRCBYYYLW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1cnnc1CN
Isomeric Smiles
n1(c(nnc1)CN)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.2727857
LogD (pH = 7.4)
-1.531433
Log P
-0.9316
Molar Refractivity
68.4862
Polarizability
22.411276
Polar Surface Area
65.96
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