Molecule

ID:2395

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₄N₂O₄S
Molecular Mass
412.50196
Exact Mass
412.14567826
Charge
0
InChI
InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1
InChIKey
ZWDQTNWLXALTOV-QYZOEREBSA-N
Canonic Smiles
S[C@H](C(=O)NCC(=O)N1[C@@H](CC[C@@H]1c1ccccc1)C(=O)O)Cc1ccccc1
Isomeric Smiles
S[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1[C@H](CC[C@H]1C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.8273509
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.9675649
LogD (pH = 7.4)
-0.61146665
Log P
2.6434138
Molar Refractivity
111.6586
Polarizability
43.604378
Polar Surface Area
86.71
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.96
LOG S
-4.6
Solubility (Water)
1.05e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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