Molecule

ID:5152

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁N₅O₂S
Molecular Mass
419.49944
Exact Mass
419.14159594
Charge
0
InChI
InChI=1S/C22H21N5O2S/c1-27-20-12-11-17(26-30(28,29)18-5-3-2-4-6-18)14-19(20)25-21(27)13-15-7-9-16(10-8-15)22(23)24/h2-12,14,26H,13H2,1H3,(H3,23,24)
InChIKey
MEUAVGJWGDPTLF-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1ccc(cc1)Cc1nc2c(n1C)ccc(c2)NS(=O)(=O)c1ccccc1
Isomeric Smiles
N=C(N)c1ccc(cc1)Cc1nc2c(n1C)ccc(c2)NS(=O)(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.6850986
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.03644048
LogD (pH = 7.4)
2.1138163
Log P
2.5778768
Molar Refractivity
127.5325
Polarizability
46.30595
Polar Surface Area
113.86
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.34
LOG S
-4.05
Solubility (Water)
3.72e-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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