Molecule

ID:114479

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O
Molecular Mass
216.23918
Exact Mass
216.10111102
Charge
0
InChI
InChI=1S/C11H12N4O/c12-5-7-15-11(16)4-3-10(14-15)9-2-1-6-13-8-9/h1-4,6,8H,5,7,12H2
InChIKey
BLTKYLDEIAJIHJ-UHFFFAOYSA-N
Canonic Smiles
NCCn1nc(ccc1=O)c1cccnc1
Isomeric Smiles
n1n(c(=O)ccc1c1cnccc1)CCN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.3427052
LogD (pH = 7.4)
-1.9739275
Log P
-0.4310976
Molar Refractivity
61.393
Polarizability
22.961075
Polar Surface Area
71.58
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