Molecule

ID:22463

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c13-8-9-4-1-2-5-10(9)14-7-3-6-11(14)12(15)16/h1-2,4-5,11H,3,6-7H2,(H,15,16)
InChIKey
KTVDOGNHEOIIGF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccccc1N1CCCC1C(=O)O
Isomeric Smiles
N1(C(CCC1)C(=O)O)c1c(cccc1)C#N
Calculated Properties
JChem
Acid pKa
3.6479194
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.1840123
LogD (pH = 7.4)
-1.2925885
Log P
2.033123
Molar Refractivity
59.5791
Polarizability
22.302935
Polar Surface Area
64.33
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