Molecule

ID:13124

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₄S
Molecular Mass
212.31514
Exact Mass
212.10956753
Charge
0
InChI
InChI=1S/C9H16N4S/c10-9-12-11-8(14-9)4-7-13-5-2-1-3-6-13/h1-7H2,(H2,10,12)
InChIKey
YCWGPZYVRAKIIE-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)CCN1CCCCC1
Isomeric Smiles
n1nc(sc1N)CCN1CCCCC1
Calculated Properties
JChem
Acid pKa
14.9747715
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0515375
LogD (pH = 7.4)
-0.28279123
Log P
0.70555806
Molar Refractivity
60.274
Polarizability
22.002668
Polar Surface Area
55.04
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