Molecule

ID:36718

General Information
Structure
Molecular Formula
C₁₃H₇N₃S
Molecular Mass
237.27978
Exact Mass
237.03606824
Charge
0
InChI
InChI=1S/C13H7N3S/c17-13-14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)15-16-13/h1-6H,(H,14,16,17)
InChIKey
YNQCVAHPQMRJIQ-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc2c(n1)c1cccc3c1c2ccc3
Isomeric Smiles
n1c(nnc2c1c1c3c2cccc3ccc1)S
Calculated Properties
JChem
Acid pKa
9.854789
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9243226
LogD (pH = 7.4)
2.9228768
Log P
2.924341
Molar Refractivity
70.462
Polarizability
30.0371
Polar Surface Area
38.67
Rotatable Bonds
0
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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