Molecule

ID:27753

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃S₂
Molecular Mass
251.37102
Exact Mass
251.05508943
Charge
0
InChI
InChI=1S/C11H13N3S2/c1-4-5-14-10(12-13-11(14)15)9-6-16-8(3)7(9)2/h4,6H,1,5H2,2-3H3,(H,13,15)
InChIKey
ZCJCQQGBQCJTQN-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1csc(c1C)C
Isomeric Smiles
c1(c2c(c(sc2)C)C)n(c(nn1)S)CC=C
Calculated Properties
JChem
Acid pKa
8.1391535
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5902004
LogD (pH = 7.4)
3.5214217
Log P
3.5912015
Molar Refractivity
83.0764
Polarizability
27.059921
Polar Surface Area
30.71
Rotatable Bonds
3
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