Molecule

ID:10835

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClN₃O₂S
Molecular Mass
259.7126
Exact Mass
259.01822526
Charge
0
InChI
InChI=1S/C9H9N3O2S.ClH/c10-6(9(13)14)4-5-2-1-3-7-8(5)12-15-11-7;/h1-3,6H,4,10H2,(H,13,14);1H
InChIKey
DFIODGCHCAEPDI-UHFFFAOYSA-N
Canonic Smiles
NC(C(=O)O)Cc1cccc2c1nsn2.Cl
Isomeric Smiles
c1cc(c2c(c1)nsn2)CC(N)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
1.7632989
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.0412632
LogD (pH = 7.4)
-1.0461704
Log P
-1.0413558
Molar Refractivity
55.5987
Polarizability
22.376543
Polar Surface Area
89.1
Rotatable Bonds
3
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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