Molecule

ID:12965

General Information
Structure
Molecular Formula
C₁₂H₉NO
Molecular Mass
183.20596
Exact Mass
183.06841391
Charge
0
InChI
InChI=1S/C12H9NO/c1-2-7-13-8-10(9-14)11-5-3-4-6-12(11)13/h1,3-6,8-9H,7H2
InChIKey
DETIMAFLOAYCBG-UHFFFAOYSA-N
Canonic Smiles
C#CCn1cc(c2c1cccc2)C=O
Isomeric Smiles
c1ccc2c(c1)n(cc2C=O)CC#C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2362692
LogD (pH = 7.4)
2.2362692
Log P
2.2362692
Molar Refractivity
56.2054
Polarizability
21.904795
Polar Surface Area
22.0
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