Molecule

ID:87081

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₄S
Molecular Mass
315.34372
Exact Mass
315.0565289
Charge
0
InChI
InChI=1S/C16H13NO4S/c1-11-2-6-13(7-3-11)22-15-8-4-12(5-9-16(18)19)10-14(15)17(20)21/h2-10H,1H3,(H,18,19)
InChIKey
ZEEXVYNJSAWEML-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(c(c1)[N+](=O)[O-])Sc1ccc(cc1)C
Isomeric Smiles
[N+](=O)(c1cc(ccc1Sc1ccc(cc1)C)/C=C/C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.2058806
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.506474
LogD (pH = 7.4)
1.3338386
Log P
4.778241
Molar Refractivity
88.1099
Polarizability
32.46181
Polar Surface Area
83.12
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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