Molecule

ID:300

General Information
Structure
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Molecular Formula
C₁₆H₁₈N₂O₅S
Molecular Mass
350.38952
Exact Mass
350.09364269
Charge
0
InChI
InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
InChIKey
BPLBGHOLXOTWMN-MBNYWOFBSA-N
Canonic Smiles
O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1
Isomeric Smiles
S1[C@H]2N([C@H](C1(C)C)C(=O)O)C(=O)[C@H]2NC(=O)COc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.64
LogD (pH = 5.5)
-1.33
Log P
0.76
Rotatable Bonds
5
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
3.39
Polar Surface Area
95.94
Polarizability
34.38
Molar Refractivity
85.77
LOG S
-4.96
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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