Molecule

ID:36109

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₂O₂S
Molecular Mass
314.40202
Exact Mass
314.10889883
Charge
0
InChI
InChI=1S/C17H18N2O2S/c1-11(20)13-3-7-15(8-4-13)19-17(21)12(2)22-16-9-5-14(18)6-10-16/h3-10,12H,18H2,1-2H3,(H,19,21)
InChIKey
FQGGCNOLUHUXBQ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Sc1ccc(cc1)N)C)Nc1ccc(cc1)C(=O)C
Isomeric Smiles
C(=O)(Nc1ccc(C(=O)C)cc1)C(Sc1ccc(N)cc1)C
Calculated Properties
JChem
Acid pKa
13.061428
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4759383
LogD (pH = 7.4)
2.499589
Log P
2.4999
Molar Refractivity
92.9235
Polarizability
34.559456
Polar Surface Area
72.19
Rotatable Bonds
5
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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