Molecule

ID:71886

General Information
Structure
Molecular Formula
C₉H₁₄N₆S
Molecular Mass
238.31266
Exact Mass
238.10006548
Charge
0
InChI
InChI=1S/C9H14N6S/c1-5(2)3-6-4-7(12-11-6)8-13-14-9(16)15(8)10/h4-5H,3,10H2,1-2H3,(H,11,12)(H,14,16)
InChIKey
OVLRTTDJGOQYRE-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1n[nH]c(c1)c1nnc(n1N)S)C
Isomeric Smiles
n1(c(nnc1c1cc(n[nH]1)CC(C)C)S)N
Calculated Properties
JChem
Acid pKa
7.7937846
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.5162986
LogD (pH = 7.4)
0.37783253
Log P
0.51863146
Molar Refractivity
79.6414
Polarizability
24.843555
Polar Surface Area
85.41
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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