Molecule

ID:134353

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃O₄S
Molecular Mass
319.33572
Exact Mass
319.06267691
Charge
0
InChI
InChI=1S/C14H13N3O4S/c1-11-6-8-13(9-7-11)22(20,21)16-15-10-12-4-2-3-5-14(12)17(18)19/h2-10,16H,1H3/b15-10+
InChIKey
OOOLPNHDHGDYPS-XNTDXEJSSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)N/N=C/c1ccccc1[N+](=O)[O-]
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)N/N=C/c1ccccc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.824408
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.1720765
LogD (pH = 7.4)
3.1833282
Log P
3.1719308
Molar Refractivity
83.6809
Polarizability
31.432564
Polar Surface Area
104.35
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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