Molecule

ID:81573

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂S
Molecular Mass
174.22234
Exact Mass
174.0251692
Charge
0
InChI
InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
InChIKey
ZMZSYUSDGRJZNT-UHFFFAOYSA-N
Canonic Smiles
N#CCc1nc2c(s1)cccc2
Isomeric Smiles
n1c(sc2c1cccc2)CC#N
Calculated Properties
JChem
Acid pKa
11.004024
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1867018
LogD (pH = 7.4)
2.1866057
Log P
2.1867137
Molar Refractivity
46.8928
Polarizability
19.147646
Polar Surface Area
36.68
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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