Molecule

ID:44113

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀N₂O₃S
Molecular Mass
286.3058
Exact Mass
286.04121319
Charge
0
InChI
InChI=1S/C14H10N2O3S/c17-14(18)10-2-4-11(5-3-10)19-8-9-1-6-12-13(7-9)16-20-15-12/h1-7H,8H2,(H,17,18)
InChIKey
XMIGBCQVLDLCFO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)OCc1ccc2c(c1)nsn2
Isomeric Smiles
c12c(nsn1)ccc(c2)COc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.3563313
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.169244
LogD (pH = 7.4)
0.41998234
Log P
3.3412597
Molar Refractivity
74.8724
Polarizability
29.233456
Polar Surface Area
72.31
Rotatable Bonds
4
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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