Molecule

ID:115612

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₅OS
Molecular Mass
225.27084
Exact Mass
225.068431
Charge
0
InChI
InChI=1S/C8H11N5OS/c1-12-4-5(7(11-12)14-3)6-9-10-8(15)13(6)2/h4H,1-3H3,(H,10,15)
InChIKey
VMPWQNRTTMVZKI-UHFFFAOYSA-N
Canonic Smiles
COc1nn(cc1c1nnc(n1C)S)C
Isomeric Smiles
c1(c2c(nn(c2)C)OC)n(c(nn1)S)C
Calculated Properties
JChem
Acid pKa
7.6522946
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7819222
LogD (pH = 7.4)
0.6009326
Log P
0.78487396
Molar Refractivity
82.3905
Polarizability
22.500118
Polar Surface Area
57.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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