Molecule

ID:11640

General Information
Structure
Molecular Formula
C₁₀H₁₀N₄S
Molecular Mass
218.2782
Exact Mass
218.06261734
Charge
0
InChI
InChI=1S/C10H10N4S/c1-2-6-14-9(12-13-10(14)15)8-4-3-5-11-7-8/h2-5,7H,1,6H2,(H,13,15)
InChIKey
JMESIDOADDYLBB-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1cccnc1
Isomeric Smiles
n1(c(nnc1S)c1cnccc1)CC=C
Calculated Properties
JChem
Acid pKa
7.7948275
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4206133
LogD (pH = 7.4)
1.2931349
Log P
1.433805
Molar Refractivity
73.7162
Polarizability
23.98791
Polar Surface Area
43.6
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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