Molecule

ID:30285

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉NO₃S
Molecular Mass
271.29116
Exact Mass
271.03031415
Charge
0
InChI
InChI=1S/C14H9NO3S/c16-10-4-1-8(2-5-10)13-15-11-6-3-9(14(17)18)7-12(11)19-13/h1-7,16H,(H,17,18)
InChIKey
YCMUXDJTCIQKIJ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1nc2c(s1)cc(cc2)C(=O)O
Isomeric Smiles
c1(nc2c(s1)cc(C(=O)O)cc2)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
3.8661654
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.851105
LogD (pH = 7.4)
0.25399005
Log P
3.4922595
Molar Refractivity
81.4674
Polarizability
28.828287
Polar Surface Area
70.42
Rotatable Bonds
2
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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