Molecule

ID:71870

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₄S
Molecular Mass
226.68598
Exact Mass
226.00799492
Charge
0
InChI
InChI=1S/C8H7ClN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
InChIKey
OBKJAIJYUZQJFR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nnc(n1N)S
Isomeric Smiles
n1(c(nnc1c1ccc(cc1)Cl)S)N
Calculated Properties
JChem
Acid pKa
7.2922034
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3282596
LogD (pH = 7.4)
0.99710816
Log P
1.3349972
Molar Refractivity
72.5133
Polarizability
22.615267
Polar Surface Area
56.73
Rotatable Bonds
1
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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