Molecule

ID:2287

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄N₂O₄S
Molecular Mass
400.49126
Exact Mass
400.14567826
Charge
0
InChI
InChI=1S/C21H24N2O4S/c1-14(21(26)27)22-19(24)17(12-15-8-4-2-5-9-15)23-20(25)18(28)13-16-10-6-3-7-11-16/h2-11,14,17-18,28H,12-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t14-,17-,18+/m0/s1
InChIKey
CNILVMARPONFBX-JCGIZDLHSA-N
Canonic Smiles
S[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1)Cc1ccccc1
Isomeric Smiles
O=C([C@@H](Cc1ccccc1)S)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.849359
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
1.1569941
LogD (pH = 7.4)
-0.4326932
Log P
2.8115988
Molar Refractivity
108.7996
Polarizability
42.49205
Polar Surface Area
95.5
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.94
LOG S
-4.75
Solubility (Water)
7.12e-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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