Molecule

ID:73554

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₄S
Molecular Mass
315.34372
Exact Mass
315.0565289
Charge
0
InChI
InChI=1S/C16H13NO4S/c1-11-3-6-13(7-4-11)22(18,19)16(17-2)12-5-8-14-15(9-12)21-10-20-14/h3-9,16H,10H2,1H3
InChIKey
XTRBMIRETKHRKF-UHFFFAOYSA-N
Canonic Smiles
[C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1ccc2c(c1)OCO2
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)C(c1cc2c(cc1)OCO2)[N+]#[C-]
Calculated Properties
JChem
Acid pKa
13.559932
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.0983
LogD (pH = 7.4)
1.0982996
Log P
1.0983
Molar Refractivity
89.6069
Polarizability
32.30245
Polar Surface Area
56.96
Rotatable Bonds
3
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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