Molecule

ID:16236

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O
Molecular Mass
184.19402
Exact Mass
184.06366289
Charge
0
InChI
InChI=1S/C11H8N2O/c12-6-5-11(14)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,13H,5H2
InChIKey
KSKBLDDGNWKWKN-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1c[nH]c2c1cccc2
Isomeric Smiles
c1cccc2c1c(c[nH]2)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.405882
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5792941
LogD (pH = 7.4)
1.5390126
Log P
1.5798327
Molar Refractivity
52.8707
Polarizability
20.968107
Polar Surface Area
56.65
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