Molecule

ID:4166

General Information
Structure
Molecular Formula
C₁₆H₁₄N₆O₃S
Molecular Mass
370.38576
Exact Mass
370.08480934
Charge
0
InChI
InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
InChIKey
WEXGHQDVDVWOIU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(cc1)OS(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(Oc1ccc(CN(n2cnnc2)c2ccc(cc2)C#N)cc1)N
Calculated Properties
JChem
Acid pKa
10.790623
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
0.60104537
LogD (pH = 7.4)
0.6009772
Log P
0.6011347
Molar Refractivity
107.9679
Polarizability
36.29283
Polar Surface Area
127.13
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.52
LOG S
-3.19
Solubility (Water)
2.39e-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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