Molecule

ID:37582

General Information
Structure
Molecular Formula
C₄H₇N₃OS
Molecular Mass
145.18288
Exact Mass
145.03098286
Charge
0
InChI
InChI=1S/C4H7N3OS/c1-8-2-3-6-7-4(5)9-3/h2H2,1H3,(H2,5,7)
InChIKey
ZLDOCTTXAVVDHG-UHFFFAOYSA-N
Canonic Smiles
COCc1nnc(s1)N
Isomeric Smiles
s1c(nnc1COC)N
Calculated Properties
JChem
Acid pKa
14.094502
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.44744262
LogD (pH = 7.4)
-0.44744095
Log P
-0.44744086
Molar Refractivity
36.457
Polarizability
12.883942
Polar Surface Area
61.03
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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