Molecule

ID:1652

General Information
Structure
Molecular Formula
C₂₁H₃₀N₄O₅S₂
Molecular Mass
482.6167
Exact Mass
482.16576208
Charge
0
InChI
InChI=1S/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29)/t15-,16-,17-/m0/s1
InChIKey
LNLWXWOYQHAKTD-ULQDDVLXSA-N
Canonic Smiles
CSCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CS
Isomeric Smiles
CSCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CS)Cc1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
9.174695
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-0.13651298
LogD (pH = 7.4)
-0.14339127
Log P
-0.1364249
Molar Refractivity
125.565
Polarizability
48.859528
Polar Surface Area
141.83
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.31
LOG S
-4.39
Solubility (Water)
1.97e-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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