Molecule

ID:36698

General Information
Structure
Molecular Formula
C₉H₉ClN₄OS
Molecular Mass
256.71196
Exact Mass
256.01855961
Charge
0
InChI
InChI=1S/C9H9ClN4OS/c10-5-3-4(1-2-6(5)15)7-12-8(11)14-9(16)13-7/h1-3,7,15H,(H4,11,12,13,14,16)
InChIKey
SLHIFVOGRQHLAZ-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1ccc(c(c1)Cl)O)N
Isomeric Smiles
N1=C(N=C(NC1c1cc(c(cc1)O)Cl)S)N
Calculated Properties
JChem
Acid pKa
2.0802507
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
2.6858156
LogD (pH = 7.4)
2.5696952
Log P
2.6866267
Molar Refractivity
64.1734
Polarizability
24.488283
Polar Surface Area
83.0
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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