Molecule

ID:81608

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₄O₃S
Molecular Mass
340.78532
Exact Mass
340.03968898
Charge
0
InChI
InChI=1S/C13H13ClN4O3S/c1-8-12(18(20)21)13(17(2)16-8)22-10-6-4-3-5-9(10)15-11(19)7-14/h3-6H,7H2,1-2H3,(H,15,19)
InChIKey
TZOUXXNVQWAKEX-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccccc1Sc1n(C)nc(c1[N+](=O)[O-])C
Isomeric Smiles
n1(c(c(c(n1)C)[N+](=O)[O-])Sc1ccccc1NC(=O)CCl)C
Calculated Properties
JChem
Acid pKa
12.396636
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5255408
LogD (pH = 7.4)
2.5255506
Log P
2.525555
Molar Refractivity
98.4312
Polarizability
32.007957
Polar Surface Area
92.74
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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