Molecule

ID:57638

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂O₅S
Molecular Mass
304.70686
Exact Mass
303.99207008
Charge
0
InChI
InChI=1S/C10H9ClN2O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2
InChIKey
PRVWEOHSVNSRHJ-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCN1c1ccc(cc1[N+](=O)[O-])S(=O)(=O)Cl
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])N1C(=O)CCC1)S(=O)(=O)Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.1883124
LogD (pH = 7.4)
1.1883124
Log P
1.1883124
Molar Refractivity
68.4511
Polarizability
26.32614
Polar Surface Area
100.27
Rotatable Bonds
3
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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