Molecule

ID:57889

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄OS
Molecular Mass
248.30418
Exact Mass
248.07318202
Charge
0
InChI
InChI=1S/C11H12N4OS/c12-11-15-14-9(17-11)6-7-13-10(16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,15)(H,13,16)
InChIKey
NBVXWMJQOBZJPK-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)CCNC(=O)c1ccccc1
Isomeric Smiles
s1c(nnc1CCNC(=O)c1ccccc1)N
Calculated Properties
JChem
Acid pKa
14.116465
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.7125806
LogD (pH = 7.4)
0.7125845
Log P
0.7125846
Molar Refractivity
68.177
Polarizability
24.531881
Polar Surface Area
80.9
Rotatable Bonds
4
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