Molecule

ID:21986

General Information
Structure
Molecular Formula
C₁₄H₂₀N₂O₄S
Molecular Mass
312.3846
Exact Mass
312.11437813
Charge
0
InChI
InChI=1S/C14H20N2O4S/c1-2-21(19,20)12-7-8-13(14(11-12)16(17)18)15-9-5-3-4-6-10-15/h7-8,11H,2-6,9-10H2,1H3
InChIKey
JDRRUTBBJKEUHO-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCCCC1
Isomeric Smiles
c1c(cc(c(c1)N1CCCCCC1)[N+](=O)[O-])S(=O)(=O)CC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.6655133
LogD (pH = 7.4)
2.6655145
Log P
2.6655145
Molar Refractivity
83.2235
Polarizability
31.520067
Polar Surface Area
83.2
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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