Molecule

ID:4720

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₄O₄S
Molecular Mass
378.44598
Exact Mass
378.1361762
Charge
0
InChI
InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1
InChIKey
SQCDMTZMCHZYGO-FZMZJTMJSA-N
Canonic Smiles
O=C([C@H]([C@@H](c1onc(n1)c1ccc(cc1)S(=O)(=O)C)C)N)N1CCCC1
Isomeric Smiles
[C@@H](C(=O)N1CCCC1)([C@@H](c1nc(c2ccc(cc2)S(=O)(=O)C)no1)C)N
Calculated Properties
JChem
Acid pKa
19.222593
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.2206674
LogD (pH = 7.4)
0.41486415
Log P
0.78478265
Molar Refractivity
108.1496
Polarizability
38.4826
Polar Surface Area
119.39
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.88
LOG S
-3.15
Solubility (Water)
2.71e-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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