Molecule

ID:6280

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃OS
Molecular Mass
261.3427
Exact Mass
261.09358312
Charge
0
InChI
InChI=1S/C13H15N3OS/c1-9(2)11-8-15-13(18-11)16-12(17)6-10-4-3-5-14-7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16,17)
InChIKey
WQZOOPQQADNJEG-UHFFFAOYSA-N
Canonic Smiles
O=C(/N=c\1/[nH]cc(s1)C(C)C)Cc1cccnc1
Isomeric Smiles
O=C(/N=c\1/[nH]cc(s1)C(C)C)Cc1cccnc1
Calculated Properties
JChem
Acid pKa
10.065075
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7288219
LogD (pH = 7.4)
1.807224
Log P
1.8092161
Molar Refractivity
73.6408
Polarizability
28.214945
Polar Surface Area
54.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.77
LOG S
-2.85
Solubility (Water)
3.67e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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