Molecule

ID:1952

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₆O₂S
Molecular Mass
366.39706
Exact Mass
366.08989472
Charge
0
InChI
InChI=1S/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2,18,24,25)(H,19,21,22)
InChIKey
NKORVPQBJCGYEC-UHFFFAOYSA-N
Canonic Smiles
NS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1cnc2n1cccc2
Isomeric Smiles
c1c(ccc(S(=O)(=O)N)c1)Nc1nc(ccn1)c1n2ccccc2nc1
Calculated Properties
JChem
Acid pKa
10.666584
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.2316989
LogD (pH = 7.4)
1.5082316
Log P
1.5138584
Molar Refractivity
97.8325
Polarizability
38.445084
Polar Surface Area
115.27
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.2
LOG S
-4.17
Solubility (Water)
2.48e-02 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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