Molecule

ID:36643

General Information
Structure
Molecular Formula
C₉H₉ClN₄S
Molecular Mass
240.71256
Exact Mass
240.02364499
Charge
0
InChI
InChI=1S/C9H9ClN4S/c10-6-4-2-1-3-5(6)7-12-8(11)14-9(15)13-7/h1-4,7H,(H4,11,12,13,14,15)
InChIKey
BGVJBUGEGUOQQS-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1ccccc1Cl)N
Isomeric Smiles
N1=C(N=C(NC1c1c(Cl)cccc1)S)N
Calculated Properties
JChem
Acid pKa
2.179985
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.9910467
LogD (pH = 7.4)
2.9912517
Log P
2.9912531
Molar Refractivity
62.1925
Polarizability
23.827724
Polar Surface Area
62.77
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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