Molecule

ID:8011

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃S
Molecular Mass
199.22696
Exact Mass
199.03031415
Charge
0
InChI
InChI=1S/C8H9NO3S/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2
InChIKey
RVYZERYSWJUUJY-UHFFFAOYSA-N
Canonic Smiles
OCCSc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
C(O)CSc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.477914
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5916597
LogD (pH = 7.4)
1.5916597
Log P
1.5916597
Molar Refractivity
51.6329
Polarizability
19.573065
Polar Surface Area
63.37
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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