Molecule

ID:37587

General Information
Structure
Molecular Formula
C₆H₁₁N₃S
Molecular Mass
157.23664
Exact Mass
157.06736837
Charge
0
InChI
InChI=1S/C6H11N3S/c1-2-3-4-5-8-9-6(7)10-5/h2-4H2,1H3,(H2,7,9)
InChIKey
ZVMPWERUANCLFH-UHFFFAOYSA-N
Canonic Smiles
CCCCc1nnc(s1)N
Isomeric Smiles
s1c(nnc1CCCC)N
Calculated Properties
JChem
Acid pKa
15.051224
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3163301
LogD (pH = 7.4)
1.3163536
Log P
1.3163539
Molar Refractivity
43.8325
Polarizability
15.694354
Polar Surface Area
51.8
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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