Molecule

ID:122951

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClN₅S
Molecular Mass
251.69544
Exact Mass
251.0032439
Charge
0
InChI
InChI=1S/C9H6ClN5S/c10-7-3-5(11)1-2-6(7)8-14-15-4-12-13-9(15)16-8/h1-4H,11H2
InChIKey
ZZZWRNHMDIAQNT-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)c1nn2c(s1)nnc2
Isomeric Smiles
n12c(sc(n1)c1c(cc(cc1)N)Cl)nnc2
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.298736
LogD (pH = 7.4)
1.298898
Log P
1.2989
Molar Refractivity
96.4321
Polarizability
23.60323
Polar Surface Area
69.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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