Molecule

ID:3522

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅N₃O₆S
Molecular Mass
447.5047
Exact Mass
447.14640654
Charge
0
InChI
InChI=1S/C21H25N3O6S/c22-16(21(29)30)8-9-18(25)24-17(20(28)23-10-19(26)27)12-31-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,16-17H,8-12,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t16-,17+/m0/s1
InChIKey
IHZCIRSQSFPOLH-DLBZAZTESA-N
Canonic Smiles
O=C(N[C@@H](C(=O)NCC(=O)O)CSCc1cccc2c1cccc2)CC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCC(=O)N[C@H](CSCc1cccc2c1cccc2)C(=O)NCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8087629
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-3.525325
LogD (pH = 7.4)
-5.07293
Log P
-1.8774892
Molar Refractivity
114.8779
Polarizability
46.146355
Polar Surface Area
158.82
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.98
LOG S
-4.63
Solubility (Water)
1.04e-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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