Molecule

ID:37364

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₃S₂
Molecular Mass
253.29748
Exact Mass
252.98673509
Charge
0
InChI
InChI=1S/C10H7NO3S2/c12-6-3-1-2-5(8(6)13)4-7-9(14)11-10(15)16-7/h1-4,12-13H,(H,11,14,15)/b7-4+
InChIKey
NLLGSRAFJAIEKU-QPJJXVBHSA-N
Canonic Smiles
Oc1c(/C=C\2/SC(=NC2=O)S)cccc1O
Isomeric Smiles
C\1(=C/c2c(c(ccc2)O)O)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.7467723
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.9461591
LogD (pH = 7.4)
1.0709832
Log P
2.1238434
Molar Refractivity
66.6315
Polarizability
25.029879
Polar Surface Area
69.89
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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