Molecule

ID:36682

General Information
Structure
Molecular Formula
C₁₁H₁₁N₅S
Molecular Mass
245.30354
Exact Mass
245.07351638
Charge
0
InChI
InChI=1S/C11H11N5S/c12-10-14-9(15-11(17)16-10)7-2-1-3-8-6(7)4-5-13-8/h1-5,9,13H,(H4,12,14,15,16,17)
InChIKey
YIYCJYVFUJTVAM-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1cccc2c1cc[nH]2)N
Isomeric Smiles
N1=C(N=C(NC1c1c2c([nH]cc2)ccc1)S)N
Calculated Properties
JChem
Acid pKa
2.5788097
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
2.48545
LogD (pH = 7.4)
2.485965
Log P
2.4859693
Molar Refractivity
68.4742
Polarizability
27.13155
Polar Surface Area
78.56
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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