Molecule

ID:81517

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₄O₃S
Molecular Mass
326.75874
Exact Mass
326.02403891
Charge
0
InChI
InChI=1S/C12H11ClN4O3S/c1-21-12-10(11(15-16-12)14-9(18)6-13)7-2-4-8(5-3-7)17(19)20/h2-5H,6H2,1H3,(H2,14,15,16,18)
InChIKey
ZRDDNMHGOLDEGA-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1[nH]nc(c1c1ccc(cc1)[N+](=O)[O-])SC
Isomeric Smiles
[nH]1c(c(c2ccc(cc2)[N+](=O)[O-])c(n1)SC)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
12.561908
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9516463
LogD (pH = 7.4)
2.951656
Log P
2.9516592
Molar Refractivity
84.1482
Polarizability
31.62188
Polar Surface Area
103.6
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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