Molecule

ID:73555

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₂O₄S
Molecular Mass
316.33178
Exact Mass
316.05177787
Charge
0
InChI
InChI=1S/C15H12N2O4S/c1-11-6-8-14(9-7-11)22(20,21)15(16-2)12-4-3-5-13(10-12)17(18)19/h3-10,15H,1H3
InChIKey
FSVLATNYQZFZTR-UHFFFAOYSA-N
Canonic Smiles
[C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)C(c1cccc(c1)[N+](=O)[O-])[N+]#[C-]
Calculated Properties
JChem
Acid pKa
9.321467
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.4149852
LogD (pH = 7.4)
1.4098806
Log P
1.4150506
Molar Refractivity
91.1647
Polarizability
31.711481
Polar Surface Area
84.32
Rotatable Bonds
4
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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