Molecule

ID:932

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₃N₅O₆S
Molecular Mass
461.49152
Exact Mass
461.13690448
Charge
0
InChI
InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11?,12-,13+,16-/m1/s1
InChIKey
JTWOMNBEOCYFNV-XQERAMJGSA-N
Canonic Smiles
O=C(C(c1ccccc1)NC(=O)N1CCNC1=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
Isomeric Smiles
S1[C@H]2N([C@H](C1(C)C)C(=O)O)C(=O)[C@H]2NC(=O)C(NC(=O)N1CCNC1=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.4850655
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.3311994
LogD (pH = 7.4)
-3.7049859
Log P
-0.32517126
Molar Refractivity
111.711
Polarizability
43.685253
Polar Surface Area
148.15
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.2
LOG S
-3.3
Solubility (Water)
2.33e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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