Molecule

ID:5199

General Information
Structure
Molecular Formula
C₁₈H₂₃N₃O₅S
Molecular Mass
393.45732
Exact Mass
393.13584185
Charge
0
InChI
InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
InChIKey
BSIZUMJRKYHEBR-QGZVFWFLSA-N
Canonic Smiles
ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1cccnc1)C(C)C
Isomeric Smiles
N(Cc1cccnc1)([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
8.709733
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.4282724
LogD (pH = 7.4)
1.4782015
Log P
1.4998766
Molar Refractivity
100.0891
Polarizability
39.747284
Polar Surface Area
108.83
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.02
LOG S
-3.88
Solubility (Water)
5.25e-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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