Molecule

ID:37404

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄S₂
Molecular Mass
297.35004
Exact Mass
297.01294984
Charge
0
InChI
InChI=1S/C12H11NO4S2/c1-16-7-3-6(4-8(17-2)10(7)14)5-9-11(15)13-12(18)19-9/h3-5,14H,1-2H3,(H,13,15,18)/b9-5+
InChIKey
PCIQZJDFKLRXIO-WEVVVXLNSA-N
Canonic Smiles
COc1cc(/C=C\2/SC(=NC2=O)S)cc(c1O)OC
Isomeric Smiles
C\1(=C/c2cc(c(c(c2)OC)O)OC)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.742439
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.9329811
LogD (pH = 7.4)
1.0585175
Log P
2.1120663
Molar Refractivity
77.577
Polarizability
29.473524
Polar Surface Area
68.12
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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