Molecule

ID:76772

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₄O
Molecular Mass
212.20742
Exact Mass
212.0698109
Charge
0
InChI
InChI=1S/C11H8N4O/c12-5-11(6-13)8(9(11)10(14)16)7-2-1-3-15-4-7/h1-4,8-9H,(H2,14,16)/t8-,9+/m1/s1
InChIKey
AITDDEFWHXCIGF-BDAKNGLRSA-N
Canonic Smiles
N#CC1(C#N)[C@@H]([C@H]1C(=O)N)c1cccnc1
Isomeric Smiles
N#CC1([C@@H]([C@H]1c1cnccc1)C(=O)N)C#N
Calculated Properties
JChem
Acid pKa
7.4507666
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0417179
LogD (pH = 7.4)
-0.8103559
Log P
-0.96099234
Molar Refractivity
54.7685
Polarizability
20.686642
Polar Surface Area
103.56
Rotatable Bonds
2
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