Molecule

ID:4500

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₅N₅O₃S₂
Molecular Mass
449.5055
Exact Mass
449.06163137
Charge
0
InChI
InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)
InChIKey
MBXKBJLIESPLIK-UHFFFAOYSA-N
Canonic Smiles
O=C1N=c2c(=C1CNc1ccc(cc1)S(=O)(=O)Nc1ccccn1)c1scnc1cc2
Isomeric Smiles
O=C1N=c2ccc3ncsc3c2=C1CNc1ccc(cc1)S(=O)(=O)Nc1ncccc1
Calculated Properties
JChem
Acid pKa
6.2278934
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
1.7857125
LogD (pH = 7.4)
1.0819858
Log P
1.8520547
Molar Refractivity
119.4042
Polarizability
44.748875
Polar Surface Area
113.41
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.82
LOG S
-4.15
Solubility (Water)
3.16e-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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