Molecule

ID:116122

General Information
Structure
Molecular Formula
C₁₁H₁₄N₄O₂S
Molecular Mass
266.31946
Exact Mass
266.08374671
Charge
0
InChI
InChI=1S/C11H14N4O2S/c1-14(2)6-5-12-11-13-9-4-3-8(15(16)17)7-10(9)18-11/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKey
JJPINNDWEGQNDE-UHFFFAOYSA-N
Canonic Smiles
CN(CCNc1nc2c(s1)cc(cc2)[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1cc2sc(nc2cc1)NCCN(C)C)[O-]
Calculated Properties
JChem
Acid pKa
14.950315
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.7311652
LogD (pH = 7.4)
0.9984612
Log P
2.2291286
Molar Refractivity
72.1396
Polarizability
27.52554
Polar Surface Area
73.98
Rotatable Bonds
5
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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