Molecule

ID:73879

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂OS
Molecular Mass
242.2963
Exact Mass
242.05138395
Charge
0
InChI
InChI=1S/C13H10N2OS/c1-8-10-12(16)14-7-15-13(10)17-11(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15,16)
InChIKey
CTVQYCYDAHDMBF-UHFFFAOYSA-N
Canonic Smiles
Oc1ncnc2c1c(C)c(s2)c1ccccc1
Isomeric Smiles
s1c2c(c(ncn2)O)c(c1c1ccccc1)C
Calculated Properties
JChem
Acid pKa
12.07948
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7414649
LogD (pH = 7.4)
3.7414584
Log P
3.7414672
Molar Refractivity
68.2709
Polarizability
27.392313
Polar Surface Area
46.01
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