Molecule
ID:37585
General Information
Molecular Formula
C₇H₁₃N₃S
Molecular Mass
171.26322
Exact Mass
171.08301843
Charge
0
InChI
InChI=1S/C7H13N3S/c1-3-5(4-2)6-9-10-7(8)11-6/h5H,3-4H2,1-2H3,(H2,8,10)
InChIKey
UYCCDPREZYWEDA-UHFFFAOYSA-N
Canonic Smiles
CCC(c1nnc(s1)N)CC
Isomeric Smiles
s1c(nnc1N)C(CC)CC
Calculated Properties
JChem
Acid pKa
14.982294
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8593211
LogD (pH = 7.4)
1.8593398
Log P
1.8593402
Molar Refractivity
48.407
Polarizability
17.524593
Polar Surface Area
51.8
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...