Molecule

ID:82533

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉Cl₂N₇O₂S
Molecular Mass
410.23796
Exact Mass
408.99154892
Charge
0
InChI
InChI=1S/C14H9Cl2N7O2S/c1-21-11(6-22-7-18-12(15)13(22)16)19-20-14(21)26-10-3-2-8(5-17)4-9(10)23(24)25/h2-4,7H,6H2,1H3
InChIKey
XSLRIARNKJHXSZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)[N+](=O)[O-])Sc1nnc(n1C)Cn1cnc(c1Cl)Cl
Isomeric Smiles
n1(c(nnc1Cn1c(c(Cl)nc1)Cl)Sc1c(cc(cc1)C#N)[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.831687
LogD (pH = 7.4)
2.8331838
Log P
2.8332028
Molar Refractivity
101.7925
Polarizability
36.657425
Polar Surface Area
118.14
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
No Data Available
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Molecule Details
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References
Bioactivity
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