Molecule

ID:50842

General Information
Structure
Molecular Formula
C₉H₄ClN₃S
Molecular Mass
221.66616
Exact Mass
220.98144582
Charge
0
InChI
InChI=1S/C9H4ClN3S/c10-8-7-6(12-4-13-8)5-2-1-3-11-9(5)14-7/h1-4H
InChIKey
QCUXTBKFKCTJIQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc2c1sc1c2cccn1
Isomeric Smiles
c12sc3c(c1ncnc2Cl)cccn3
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3812048
LogD (pH = 7.4)
2.3812048
Log P
2.3812048
Molar Refractivity
55.5865
Polarizability
22.639832
Polar Surface Area
38.67
Rotatable Bonds
0
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
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References
Bioactivity
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