Molecule

ID:101692

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄S
Molecular Mass
184.26198
Exact Mass
184.0782674
Charge
0
InChI
InChI=1S/C7H12N4S/c8-6-9-10-7(12-6)11-4-2-1-3-5-11/h1-5H2,(H2,8,9)
InChIKey
ULKCIZIQEBWQFJ-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)N1CCCCC1
Isomeric Smiles
c1(sc(nn1)N)N1CCCCC1
Calculated Properties
JChem
Acid pKa
16.251316
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2462555
LogD (pH = 7.4)
1.2462757
Log P
1.2462759
Molar Refractivity
51.6068
Polarizability
18.043985
Polar Surface Area
55.04
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