Molecule

ID:12656

General Information
Structure
Molecular Formula
C₇H₉N₃OS₂
Molecular Mass
215.29586
Exact Mass
215.01870392
Charge
0
InChI
InChI=1S/C7H9N3OS2/c8-6-9-10-7(13-6)12-3-5(11)4-1-2-4/h4H,1-3H2,(H2,8,9)
InChIKey
YZCTXNOTTHVMPI-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1)CSc1nnc(s1)N
Isomeric Smiles
n1nc(sc1SCC(=O)C1CC1)N
Calculated Properties
JChem
Acid pKa
14.457118
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1921526
LogD (pH = 7.4)
1.1921542
Log P
1.1921543
Molar Refractivity
54.9776
Polarizability
20.107996
Polar Surface Area
68.87
Rotatable Bonds
4
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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