Molecule

ID:71871

General Information
Structure
Molecular Formula
C₅H₁₀N₄OS
Molecular Mass
174.2241
Exact Mass
174.05753196
Charge
0
InChI
InChI=1S/C5H10N4OS/c1-10-3-2-4-7-8-5(11)9(4)6/h2-3,6H2,1H3,(H,8,11)
InChIKey
XSLYMKNSHHRTED-UHFFFAOYSA-N
Canonic Smiles
COCCc1nnc(n1N)S
Isomeric Smiles
n1(c(nnc1CCOC)S)N
Calculated Properties
JChem
Acid pKa
7.582981
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1113936
LogD (pH = 7.4)
-1.3164178
Log P
-1.1078618
Molar Refractivity
48.2004
Polarizability
16.674736
Polar Surface Area
65.96
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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