Molecule

ID:6332

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉N₅O₄S₂
Molecular Mass
397.47246
Exact Mass
397.08784611
Charge
0
InChI
InChI=1S/C15H19N5O4S2/c1-4-6-9-11-12(20(3)19-9)14(21)18-13(17-11)8-7-10(26(16,22)23)25-15(8)24-5-2/h7H,4-6H2,1-3H3,(H2,16,22,23)(H,17,18,21)
InChIKey
FENWRHVHBZQJGW-UHFFFAOYSA-N
Canonic Smiles
CCCc1nn(c2c1nc([nH]c2=O)c1cc(sc1OCC)S(=O)(=O)N)C
Isomeric Smiles
CCCc1c2nc([nH]c(=O)c2n(n1)C)c1cc(S(=O)(=O)N)sc1OCC
Calculated Properties
JChem
Acid pKa
8.512967
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.1691788
LogD (pH = 7.4)
1.1406038
Log P
1.1695522
Molar Refractivity
109.456
Polarizability
37.12681
Polar Surface Area
128.67
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.2
LOG S
-3.08
Solubility (Water)
3.31e-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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