Molecule

ID:76665

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂S
Molecular Mass
250.31676
Exact Mass
250.0775987
Charge
0
InChI
InChI=1S/C12H14N2O2S/c1-4-8-6(2)5-7-9(13)10(12(15)16-3)17-11(7)14-8/h5H,4,13H2,1-3H3
InChIKey
GMPOGLQEMUIFSG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc2c(c1N)cc(c(n2)CC)C
Isomeric Smiles
s1c(c(c2c1nc(c(c2)C)CC)N)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.301287
LogD (pH = 7.4)
3.3013768
Log P
3.301378
Molar Refractivity
67.9632
Polarizability
25.882938
Polar Surface Area
65.21
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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