Molecule

ID:60943

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O
Molecular Mass
216.27894
Exact Mass
216.12626314
Charge
0
InChI
InChI=1S/C13H16N2O/c1-5-15-10(4)11-6-8(2)9(3)7-12(11)14-13(15)16/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKey
XDIWHTGSDIVCRH-UHFFFAOYSA-N
Canonic Smiles
CCn1c(=O)[nH]c2c(c1=C)cc(c(c2)C)C
Isomeric Smiles
c1(=O)n(c(=C)c2c([nH]1)cc(c(c2)C)C)CC
Calculated Properties
JChem
Acid pKa
14.520678
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6798465
LogD (pH = 7.4)
2.6798465
Log P
2.6798465
Molar Refractivity
67.5394
Polarizability
24.4949
Polar Surface Area
32.34
Rotatable Bonds
1
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