Molecule

ID:133855

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₈S
Molecular Mass
347.30122
Exact Mass
347.04233539
Charge
0
InChI
InChI=1S/C11H13N3O8S/c1-23(21,22)5-4-9(11(15)16)12-8-3-2-7(13(17)18)6-10(8)14(19)20/h2-3,6,9,12H,4-5H2,1H3,(H,15,16)
InChIKey
KFPFJKADCNQPPQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCS(=O)(=O)C
Isomeric Smiles
CS(=O)(=O)CCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.5338562
H Acceptors
9
H Donor
2
LogD (pH = 5.5)
-2.4560905
LogD (pH = 7.4)
-3.1043892
Log P
0.4055842
Molar Refractivity
80.0775
Polarizability
29.514153
Polar Surface Area
175.11
Rotatable Bonds
8
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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