Molecule

ID:4792

General Information
Structure
Molecular Formula
C₁₃H₁₁NO₄S
Molecular Mass
277.29574
Exact Mass
277.04087884
Charge
0
InChI
InChI=1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)
InChIKey
IHKCOKRMJRDWAL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(s1)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1c(c2sc(CCC(=O)O)cc2)cccc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.407539
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4277284
LogD (pH = 7.4)
0.6701805
Log P
3.5523598
Molar Refractivity
71.2555
Polarizability
27.850199
Polar Surface Area
83.12
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.67
LOG S
-4.76
Solubility (Water)
4.83e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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