Molecule

ID:36690

General Information
Structure
Molecular Formula
C₈H₁₁N₅S
Molecular Mass
209.27144
Exact Mass
209.07351638
Charge
0
InChI
InChI=1S/C8H11N5S/c1-13-4-2-3-5(13)6-10-7(9)12-8(14)11-6/h2-4,6H,1H3,(H4,9,10,11,12,14)
InChIKey
XNSABDIRDZEGDL-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1cccn1C)N
Isomeric Smiles
N1=C(N=C(NC1c1n(ccc1)C)S)N
Calculated Properties
JChem
Acid pKa
2.553737
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.6102799
LogD (pH = 7.4)
1.6107645
Log P
1.610768
Molar Refractivity
56.9207
Polarizability
21.415241
Polar Surface Area
67.7
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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