Molecule

ID:4976

General Information
Structure
Molecular Formula
C₁₇H₁₉N₅O₄S
Molecular Mass
389.42886
Exact Mass
389.11577511
Charge
0
InChI
InChI=1S/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+
InChIKey
VCOKUBHAJVTVNG-FMIVXFBMSA-N
Canonic Smiles
Cc1cc(CNS(=O)(=O)c2cccc(c2)N/C=C/2\CCOC2=O)nc(n1)N
Isomeric Smiles
c1(nc(nc(c1)CNS(=O)(=O)c1cccc(N/C=C/2\CCOC2=O)c1)N)C
Calculated Properties
JChem
Acid pKa
9.694921
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
0.35745534
LogD (pH = 7.4)
0.36931986
Log P
0.37145343
Molar Refractivity
101.7014
Polarizability
38.373116
Polar Surface Area
136.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.55
LOG S
-3.41
Solubility (Water)
1.50e-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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