Molecule

ID:95600

General Information
Structure
MolImage
Molecular Formula
C₈H₅FN₂O
Molecular Mass
164.1365032
Exact Mass
164.03859101
Charge
0
InChI
InChI=1S/C8H5FN2O/c9-7-2-1-3-8(11-5-12)6(7)4-10/h1-3,5H,(H,11,12)
InChIKey
INLVQEHHHBRCDD-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1C#N)NC=O
Isomeric Smiles
N#Cc1c(cccc1F)NC=O
Calculated Properties
JChem
Acid pKa
12.978548
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1610556
LogD (pH = 7.4)
1.1610545
Log P
1.1610556
Molar Refractivity
42.3685
Polarizability
14.936772
Polar Surface Area
52.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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