Molecule
ID:76234
General Information
Molecular Formula
C₁₀H₇N₃S
Molecular Mass
201.24768
Exact Mass
201.03606824
Charge
0
InChI
InChI=1S/C10H7N3S/c11-6-5-8-1-3-9(4-2-8)10-7-14-13-12-10/h1-4,7H,5H2
InChIKey
XNSPZXUZFHJCLX-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)c1nnsc1
Isomeric Smiles
n1nc(cs1)c1ccc(cc1)CC#N
Calculated Properties
JChem
Acid pKa
13.866271
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2907557
LogD (pH = 7.4)
2.2907562
Log P
2.2907562
Molar Refractivity
55.4071
Polarizability
21.72315
Polar Surface Area
49.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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