Molecule

ID:40647

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₄
Molecular Mass
236.27188
Exact Mass
236.1061964
Charge
0
InChI
InChI=1S/C14H12N4/c1-10-7-12(11-5-3-2-4-6-11)18-14(9-16)13(8-15)17-10/h2-6,12,18H,7H2,1H3
InChIKey
GFYHLMBCTFREMN-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(C#N)N=C(CC(N1)c1ccccc1)C
Isomeric Smiles
C1(=C(NC(CC(=N1)C)c1ccccc1)C#N)C#N
Calculated Properties
JChem
Acid pKa
19.391626
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2197676
LogD (pH = 7.4)
1.2198768
Log P
1.2198782
Molar Refractivity
70.2429
Polarizability
25.632868
Polar Surface Area
71.97
Rotatable Bonds
1
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