Molecule

ID:26587

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₃S
Molecular Mass
332.4173
Exact Mass
332.11946351
Charge
0
InChI
InChI=1S/C17H20N2O3S/c1-21-10-7-8-12(13(9-10)22-2)19-17(20)15-11-5-3-4-6-14(11)23-16(15)18/h7-9H,3-6,18H2,1-2H3,(H,19,20)
InChIKey
SQELACYAWAUTCU-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1NC(=O)c1c(N)sc2c1CCCC2
Isomeric Smiles
c1(c(sc2c1CCCC2)N)C(=O)Nc1c(cc(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
10.820593
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.1019864
LogD (pH = 7.4)
4.101837
Log P
4.1019936
Molar Refractivity
92.9043
Polarizability
34.2738
Polar Surface Area
73.58
Rotatable Bonds
4
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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