Molecule

ID:36816

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O
Molecular Mass
174.1992
Exact Mass
174.07931295
Charge
0
InChI
InChI=1S/C10H10N2O/c1-8-4-2-3-5-9(8)12-10(13)6-7-11/h2-5H,6H2,1H3,(H,12,13)
InChIKey
YNVNCLRDLWQWAA-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1ccccc1C
Isomeric Smiles
c1ccc(c(c1)C)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
9.052041
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6744332
LogD (pH = 7.4)
1.6649934
Log P
1.674555
Molar Refractivity
51.2856
Polarizability
18.65555
Polar Surface Area
52.89
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