Molecule

ID:3614

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₉N₃O₄S
Molecular Mass
455.56976
Exact Mass
455.18787742
Charge
0
InChI
InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1
InChIKey
MWTQNXVXPLTHJB-YADHBBJMSA-N
Canonic Smiles
O=C[C@@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)Cc1ccccc1)CSCc1ccccc1
Isomeric Smiles
N(C(=O)N1CCOCC1)[C@H](C(=O)N[C@H](C=O)CSCc1ccccc1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
12.6759205
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1528888
LogD (pH = 7.4)
2.1528869
Log P
2.1528888
Molar Refractivity
125.5158
Polarizability
48.680264
Polar Surface Area
87.74
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.94
LOG S
-4.97
Solubility (Water)
4.94e-03 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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