Molecule

ID:35888

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O
Molecular Mass
214.26306
Exact Mass
214.11061308
Charge
0
InChI
InChI=1S/C13H14N2O/c1-9(2)10-3-5-11(6-4-10)13-12(8-16)7-14-15-13/h3-9H,1-2H3,(H,14,15)
InChIKey
UPGZHZKLNLXQBW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]nc1c1ccc(cc1)C(C)C
Isomeric Smiles
c1(c(n[nH]c1)c1ccc(cc1)C(C)C)C=O
Calculated Properties
JChem
Acid pKa
12.765433
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.267974
LogD (pH = 7.4)
3.2680147
Log P
3.268017
Molar Refractivity
65.2844
Polarizability
25.463993
Polar Surface Area
45.75
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