Molecule

ID:101017

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁NO₄S
Molecular Mass
289.30644
Exact Mass
289.04087884
Charge
0
InChI
InChI=1S/C14H11NO4S/c1-9-2-5-11(6-3-9)20-13-7-4-10(14(16)17)8-12(13)15(18)19/h2-8H,1H3,(H,16,17)
InChIKey
XXUBZSQLPIRCFW-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)Sc1ccc(cc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1([N+](=O)[O-])c(Sc2ccc(cc2)C)ccc(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7320287
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.505122
LogD (pH = 7.4)
0.98069924
Log P
4.2729836
Molar Refractivity
78.3642
Polarizability
28.941721
Polar Surface Area
83.12
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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