Molecule

ID:86641

General Information
Structure
Molecular Formula
C₁₃H₈ClN₃O₂S
Molecular Mass
305.73952
Exact Mass
305.00257519
Charge
0
InChI
InChI=1S/C13H8ClN3O2S/c14-11-10(17-6-7-20-13(17)16-11)8-15-19-12(18)9-4-2-1-3-5-9/h1-8H
InChIKey
BQGQOZSPQOOAAJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)O/N=C/c1c(Cl)nc2n1ccs2
Isomeric Smiles
n1c2n(ccs2)c(c1Cl)/C=N/OC(=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.9436793
LogD (pH = 7.4)
3.9436998
Log P
3.9437
Molar Refractivity
89.4837
Polarizability
28.752447
Polar Surface Area
55.96
Rotatable Bonds
4
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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