Molecule

ID:66520

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₄S
Molecular Mass
242.2517
Exact Mass
242.03612781
Charge
0
InChI
InChI=1S/C9H10N2O4S/c1-7-6-10(7)16(14,15)9-4-2-8(3-5-9)11(12)13/h2-5,7H,6H2,1H3/t7-,10?/m0/s1
InChIKey
IPKIIZQGCWXJFM-BYDSUWOYSA-N
Canonic Smiles
C[C@H]1CN1S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
N1([C@H](C1)C)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.211663
LogD (pH = 7.4)
1.211663
Log P
1.211663
Molar Refractivity
56.7796
Polarizability
22.38543
Polar Surface Area
80.29
Rotatable Bonds
2
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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