Molecule

ID:52161

General Information
Structure
Molecular Formula
C₇H₁₆N₄OS
Molecular Mass
204.29314
Exact Mass
204.10448215
Charge
0
InChI
InChI=1S/C7H16N4OS/c8-10-7(13)9-1-2-11-3-5-12-6-4-11/h1-6,8H2,(H2,9,10,13)
InChIKey
OBGPRENQQPWJOC-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)NCCN1CCOCC1
Isomeric Smiles
NNC(=S)NCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
13.976541
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.503805
LogD (pH = 7.4)
-0.77144045
Log P
-0.7466198
Molar Refractivity
57.6079
Polarizability
22.252798
Polar Surface Area
62.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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