Molecule

ID:12296

General Information
Structure
Molecular Formula
C₁₃H₁₇N₃O₅S
Molecular Mass
327.35618
Exact Mass
327.08889166
Charge
0
InChI
InChI=1S/C13H17N3O5S/c1-22(20,21)10-2-3-11(12(8-10)16(18)19)15-6-4-9(5-7-15)13(14)17/h2-3,8-9H,4-7H2,1H3,(H2,14,17)
InChIKey
IBSMYCRTQCRCJF-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
Isomeric Smiles
N1(CCC(CC1)C(=O)N)c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.932574
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.12774967
LogD (pH = 7.4)
0.12775044
Log P
0.12775044
Molar Refractivity
82.019
Polarizability
30.985106
Polar Surface Area
126.29
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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