Molecule

ID:60061

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄O₂S
Molecular Mass
250.277
Exact Mass
250.05244658
Charge
0
InChI
InChI=1S/C10H10N4O2S/c15-10(16)8-6-3-1-2-4-7(6)17-9(8)14-5-11-12-13-14/h5H,1-4H2,(H,15,16)
InChIKey
BNYWHMYYSYIHDL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(sc2c1CCCC2)n1cnnn1
Isomeric Smiles
c1(c(c2c(s1)CCCC2)C(=O)O)n1nnnc1
Calculated Properties
JChem
Acid pKa
3.4516408
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.16126476
LogD (pH = 7.4)
-1.1898891
Log P
2.1993847
Molar Refractivity
63.9351
Polarizability
22.645418
Polar Surface Area
80.9
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