Molecule

ID:2997

General Information
Structure
Molecular Formula
C₁₀H₁₁N₅O₂S
Molecular Mass
265.29164
Exact Mass
265.06334562
Charge
0
InChI
InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)
InChIKey
FVFVVRPJERUECT-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc(c1)Nc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
Nc1ncnc(c1)Nc1ccc(cc1)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
10.751263
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.44159594
LogD (pH = 7.4)
0.41670159
Log P
0.45568112
Molar Refractivity
68.6938
Polarizability
25.740494
Polar Surface Area
123.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.31
LOG S
-2.78
Solubility (Water)
4.39e-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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