Molecule

ID:116073

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₄S
Molecular Mass
226.68598
Exact Mass
226.00799492
Charge
0
InChI
InChI=1S/C8H7ClN4S/c9-4-6-5-14-8(12-6)13-7-10-2-1-3-11-7/h1-3,5H,4H2,(H,10,11,12,13)
InChIKey
MQZOXUUWJCVHGH-UHFFFAOYSA-N
Canonic Smiles
ClCc1csc(n1)Nc1ncccn1
Isomeric Smiles
c1(nc(cs1)CCl)Nc1ncccn1
Calculated Properties
JChem
Acid pKa
6.3904214
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.128576
LogD (pH = 7.4)
1.2269402
Log P
2.180204
Molar Refractivity
55.1809
Polarizability
20.806507
Polar Surface Area
50.7
Rotatable Bonds
3
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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