Molecule

ID:73449

General Information
Structure
Molecular Formula
C₁₄H₁₀N₂O₂S
Molecular Mass
270.3064
Exact Mass
270.04629857
Charge
0
InChI
InChI=1S/C14H10N2O2S/c17-14(18)11-9-12(13-7-4-8-19-13)16(15-11)10-5-2-1-3-6-10/h1-9H,(H,17,18)
InChIKey
GVUATZWSTXLFCR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn(c(c1)c1cccs1)c1ccccc1
Isomeric Smiles
n1(c2ccccc2)c(cc(n1)C(=O)O)c1cccs1
Calculated Properties
JChem
Acid pKa
3.1527545
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1251501
LogD (pH = 7.4)
-0.0065477337
Log P
3.446872
Molar Refractivity
73.2075
Polarizability
29.346952
Polar Surface Area
55.12
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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