Molecule

ID:619

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃N₃O₄S
Molecular Mass
389.46862
Exact Mass
389.14092723
Charge
0
InChI
InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1
InChIKey
DXVUYOAEDJXBPY-NFFDBFGFSA-N
Canonic Smiles
OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N1C(=O)[C@H](NC1(C)C)c1ccccc1
Isomeric Smiles
S1[C@H]2N([C@H](C1(C)C)C(=O)O)C(=O)[C@H]2N1C(N[C@@H](C1=O)c1ccccc1)(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
-1.97
LogD (pH = 5.5)
-0.72
Log P
-0.50
Rotatable Bonds
3
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.36
Polar Surface Area
89.95
Polarizability
39.75
Molar Refractivity
99.90
LOG S
-5.33
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...