Molecule

ID:5750

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅N₅O₃S₂
Molecular Mass
401.4627
Exact Mass
401.06163137
Charge
0
InChI
InChI=1S/C17H15N5O3S2/c1-18-27(24,25)8-10-2-4-11(5-3-10)21-22-15-14-12(20-17(15)23)6-7-13-16(14)26-9-19-13/h2-7,9,18,21H,8H2,1H3,(H,20,22,23)
InChIKey
GEWPSTLKJDIUHW-UHFFFAOYSA-N
Canonic Smiles
CNS(=O)(=O)Cc1ccc(cc1)N/N=C/1\C(=O)Nc2c1c1scnc1cc2
Isomeric Smiles
N1C(=O)/C(=N\Nc2ccc(cc2)CS(=O)(=O)NC)/c2c3c(ccc12)ncs3
Calculated Properties
JChem
Acid pKa
9.806434
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.7984176
LogD (pH = 7.4)
1.7968632
Log P
1.7984772
Molar Refractivity
104.9254
Polarizability
40.245564
Polar Surface Area
112.55
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.79
LOG S
-4.08
Solubility (Water)
3.36e-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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