Molecule

ID:34216

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇N₃S₂
Molecular Mass
269.34478
Exact Mass
269.00813924
Charge
0
InChI
InChI=1S/C13H7N3S2/c14-8-9-4-3-7-15-12(9)18-13-16-10-5-1-2-6-11(10)17-13/h1-7H
InChIKey
OVSVLYYYOWAQTE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1Sc1nc2c(s1)cccc2
Isomeric Smiles
c1(cccnc1Sc1nc2c(s1)cccc2)C#N
Calculated Properties
Provided by Enamine
CLogP
3.60
H Donor
0
Polar Surface Area
49.57
Rotatable Bonds
2
JChem
Log P
4.22
LogD (pH = 7.4)
4.22
LogD (pH = 5.5)
4.22
Rotatable Bonds
2
H Donor
0
H Acceptors
3
Polar Surface Area
49.57
Molar Refractivity
73
Polarizability
27.11
Lipinski's Rule of Five
true
LOG S
-5.06
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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