Molecule

ID:42206

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O
Molecular Mass
230.26576
Exact Mass
230.11676109
Charge
0
InChI
InChI=1S/C12H14N4O/c1-8-10(7-9-5-3-2-4-6-9)11(17)16(15-8)12(13)14/h2-6,15H,7H2,1H3,(H3,13,14)
InChIKey
UOTDIHSNHXJUIX-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]n(c(=O)c1Cc1ccccc1)C(=N)N
Isomeric Smiles
n1(c(=O)c(c([nH]1)C)Cc1ccccc1)C(=N)N
Calculated Properties
JChem
Acid pKa
3.208282
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.058868162
LogD (pH = 7.4)
1.0239561
Log P
0.5536875
Molar Refractivity
87.3505
Polarizability
24.615274
Polar Surface Area
82.21
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