Molecule

ID:83228

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃NO₃S
Molecular Mass
323.36572
Exact Mass
323.06161428
Charge
0
InChI
InChI=1S/C18H13NO3S/c1-12-15-4-2-3-5-18(15)23-17(12)11-10-16(20)13-6-8-14(9-7-13)19(21)22/h2-11H,1H3
InChIKey
RXVJVXBULLKKHZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1sc2c(c1C)cccc2
Isomeric Smiles
[N+](=O)(c1ccc(cc1)C(=O)/C=C/c1c(c2ccccc2s1)C)[O-]
Calculated Properties
JChem
Acid pKa
15.296266
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.3521953
LogD (pH = 7.4)
5.3521953
Log P
5.3521953
Molar Refractivity
92.3671
Polarizability
35.10632
Polar Surface Area
62.89
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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