Molecule

ID:28073

General Information
Structure
Molecular Formula
C₁₄H₁₃N₃S₂
Molecular Mass
287.40312
Exact Mass
287.05508943
Charge
0
InChI
InChI=1S/C14H13N3S2/c1-9-12(10-6-4-3-5-7-10)11(8-19-9)13-15-16-14(18)17(13)2/h3-8H,1-2H3,(H,16,18)
InChIKey
VVBADVQNDGSUSZ-UHFFFAOYSA-N
Canonic Smiles
Cc1scc(c1c1ccccc1)c1nnc(n1C)S
Isomeric Smiles
c1(c2n(c(nn2)S)C)c(c(sc1)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.197046
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.992875
LogD (pH = 7.4)
3.9320474
Log P
3.9937558
Molar Refractivity
94.0087
Polarizability
32.75067
Polar Surface Area
30.71
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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