Molecule

ID:36797

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O₂
Molecular Mass
164.16132
Exact Mass
164.05857751
Charge
0
InChI
InChI=1S/C8H8N2O2/c9-4-3-8(11)10-6-7-2-1-5-12-7/h1-2,5H,3,6H2,(H,10,11)
InChIKey
NICPABBXIAAASM-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)NCc1ccco1
Isomeric Smiles
C(c1ccco1)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
7.065418
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.08207668
LogD (pH = 7.4)
-0.47911918
Log P
-0.07171519
Molar Refractivity
41.6895
Polarizability
15.669358
Polar Surface Area
66.03
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