Molecule

ID:37786

General Information
Structure
Molecular Formula
C₁₆H₁₅ClN₄O₄S
Molecular Mass
394.8327
Exact Mass
394.05025366
Charge
0
InChI
InChI=1S/C16H15ClN4O4S/c17-10-3-5-11(6-4-10)18-12(22)13-19-20-14(26-13)15(23)21-7-1-2-9(8-21)16(24)25/h3-6,9H,1-2,7-8H2,(H,18,22)(H,24,25)
InChIKey
RSLVJLXYZGJNIT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)C(=O)c1nnc(s1)C(=O)Nc1ccc(cc1)Cl
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)Cl)C(=O)N1CC(CCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2938871
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.46248177
LogD (pH = 7.4)
-1.7127573
Log P
1.7263217
Molar Refractivity
97.7816
Polarizability
35.69017
Polar Surface Area
112.49
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
References
Bioactivity
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