Molecule

ID:37414

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂S₂
Molecular Mass
225.28738
Exact Mass
224.99182047
Charge
0
InChI
InChI=1S/C9H7NO2S2/c1-5-2-3-6(12-5)4-7-8(11)10-9(13)14-7/h2-4H,1H3,(H,10,11,13)/b7-4+
InChIKey
UIWYMDIBJKBBKW-QPJJXVBHSA-N
Canonic Smiles
Cc1ccc(o1)/C=C\1/SC(=NC1=O)S
Isomeric Smiles
C\1(=C/c2oc(cc2)C)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.7006783
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7978532
LogD (pH = 7.4)
0.9456541
Log P
1.9907821
Molar Refractivity
60.2103
Polarizability
22.444756
Polar Surface Area
42.57
Rotatable Bonds
1
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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