Molecule

ID:51457

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O
Molecular Mass
201.22454
Exact Mass
201.09021199
Charge
0
InChI
InChI=1S/C11H11N3O/c1-2-7-13-11(15)14-10-6-4-3-5-9(10)8-12/h2-6H,1,7H2,(H2,13,14,15)
InChIKey
QVSRDJXDMRTCIY-UHFFFAOYSA-N
Canonic Smiles
C=CCNC(=O)Nc1ccccc1C#N
Isomeric Smiles
C(=O)(Nc1c(C#N)cccc1)NCC=C
Calculated Properties
JChem
Acid pKa
12.03425
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6884326
LogD (pH = 7.4)
1.6884232
Log P
1.6884327
Molar Refractivity
59.3787
Polarizability
21.61483
Polar Surface Area
64.92
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