Molecule

ID:59790

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁NO₃S
Molecular Mass
285.31774
Exact Mass
285.04596422
Charge
0
InChI
InChI=1S/C15H11NO3S/c17-14-11-8-4-5-9-12(11)20-16(14)13(15(18)19)10-6-2-1-3-7-10/h1-9,13H,(H,18,19)/t13-/m0/s1
InChIKey
RLULBIWQZOAADG-ZDUSSCGKSA-N
Canonic Smiles
OC(=O)[C@@H](n1sc2c(c1=O)cccc2)c1ccccc1
Isomeric Smiles
n1(c(=O)c2c(s1)cccc2)[C@H](C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.3126757
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.82520175
LogD (pH = 7.4)
-0.42736417
Log P
2.996021
Molar Refractivity
74.8477
Polarizability
29.266575
Polar Surface Area
57.61
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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