Molecule

ID:82292

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀N₂O₅S
Molecular Mass
388.4375
Exact Mass
388.10929275
Charge
0
InChI
InChI=1S/C19H20N2O5S/c1-11-15(14(22)9-8-13-7-6-10-27-13)12(2)18(21(25)26)16(19(3,4)5)17(11)20(23)24/h6-10H,1-5H3
InChIKey
CBBIVEJXKUKUDY-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(C)c([N+](=O)[O-])c(c(c1C)[N+](=O)[O-])C(C)(C)C)/C=C/c1cccs1
Isomeric Smiles
[N+](=O)(c1c(c(c(c(c1C)C(=O)/C=C/c1cccs1)C)[N+](=O)[O-])C(C)(C)C)[O-]
Calculated Properties
JChem
Acid pKa
15.403768
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
6.255074
LogD (pH = 7.4)
6.255074
Log P
6.255074
Molar Refractivity
107.1646
Polarizability
38.596024
Polar Surface Area
108.71
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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
Bioactivity
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