Molecule

ID:41669

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c14-7-9(8-4-2-1-3-5-8)13-10(15)6-12-11(13)16/h1-5,9,14H,6-7H2,(H,12,16)
InChIKey
FURQFDBXKBROJI-UHFFFAOYSA-N
Canonic Smiles
OCC(N1C(=S)NCC1=O)c1ccccc1
Isomeric Smiles
N1(C(=S)NCC1=O)C(c1ccccc1)CO
Calculated Properties
JChem
Acid pKa
10.975665
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.7574096
LogD (pH = 7.4)
0.757297
Log P
0.75746334
Molar Refractivity
64.5088
Polarizability
25.207142
Polar Surface Area
52.57
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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