Molecule

ID:12301

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₄S
Molecular Mass
299.34608
Exact Mass
299.09397704
Charge
0
InChI
InChI=1S/C12H17N3O4S/c1-20(18,19)10-2-3-11(12(8-10)15(16)17)14-6-4-9(13)5-7-14/h2-3,8-9H,4-7,13H2,1H3
InChIKey
KJBNMXGGVFHACH-UHFFFAOYSA-N
Canonic Smiles
NC1CCN(CC1)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
Isomeric Smiles
N1(CCC(CC1)N)c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
19.724873
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.9268517
LogD (pH = 7.4)
-2.0950294
Log P
0.0727602
Molar Refractivity
77.1967
Polarizability
29.390764
Polar Surface Area
109.22
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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