Molecule

ID:3315

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁N₃O₅S
Molecular Mass
367.42004
Exact Mass
367.12019179
Charge
0
InChI
InChI=1S/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12-,14-/m0/s1
InChIKey
SMLJDSWXGVMNTH-MNXVOIDGSA-N
Canonic Smiles
O=C[C@@H]([C@H]1N[C@H](C(S1)(C)C)C(=O)O)NC(=O)[C@H](c1ccc(cc1)O)N
Isomeric Smiles
CC1(C)S[C@H](N[C@H]1C(=O)O)[C@@H](NC(=O)[C@@H](N)c1ccc(O)cc1)C=O
Calculated Properties
JChem
Acid pKa
2.8631303
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-3.1761303
LogD (pH = 7.4)
-2.5310845
Log P
-2.4610953
Molar Refractivity
91.6568
Polarizability
36.60833
Polar Surface Area
141.75
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.05
LOG S
-2.92
Solubility (Water)
4.45e-01 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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