Molecule

ID:86029

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-3-8(5-9)6-10/h2-5H,1H3,(H,11,12)
InChIKey
KXBIARKNAZXRGC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)NC(=O)C
Isomeric Smiles
N#Cc1cccc(c1)NC(=O)C
Calculated Properties
JChem
Acid pKa
13.987849
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0670524
LogD (pH = 7.4)
1.0670522
Log P
1.0670524
Molar Refractivity
46.6426
Polarizability
17.036257
Polar Surface Area
52.89
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