Molecule

ID:59657

General Information
Structure
Molecular Formula
C₁₆H₂₆N₂O₄S
Molecular Mass
342.45364
Exact Mass
342.16132832
Charge
0
InChI
InChI=1S/C16H26N2O4S/c1-12-7-9-13(10-8-12)23(20,21)18-11-5-6-14(17)15(19)22-16(2,3)4/h7-10,14,18H,5-6,11,17H2,1-4H3/t14-/m0/s1
InChIKey
AMBCGEVZTZQOLK-AWEZNQCLSA-N
Canonic Smiles
O=C([C@H](CCCNS(=O)(=O)c1ccc(cc1)C)N)OC(C)(C)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)NCCC[C@@H](C(=O)OC(C)(C)C)N
Calculated Properties
JChem
Acid pKa
10.404267
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.39527467
LogD (pH = 7.4)
1.8112597
Log P
1.986506
Molar Refractivity
90.0182
Polarizability
36.24873
Polar Surface Area
98.49
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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