Molecule

ID:13898

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)3-5-1-2-7-8(4-5)12-15-11-7;/h1-2,4,6H,3,10H2,(H,13,14);1H
InChIKey
JTKSUEWIBXVAAS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1ccc2c(c1)nsn2)N.Cl
Isomeric Smiles
c12c(cc(cc1)CC(C(=O)O)N)nsn2.Cl
Calculated Properties
JChem
Acid pKa
1.7548136
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.0412921
LogD (pH = 7.4)
-1.0452445
Log P
-1.041359
Molar Refractivity
55.5987
Polarizability
22.375824
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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