Molecule

ID:36889

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₂O₃S
Molecular Mass
334.43318
Exact Mass
334.13511357
Charge
0
InChI
InChI=1S/C17H22N2O3S/c1-17(2,3)10-5-6-11-12(9-10)23-15(14(11)16(21)22-4)19-13(20)7-8-18/h10H,5-7,9H2,1-4H3,(H,19,20)
InChIKey
MIFBVPJYTRWOFS-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc2c(c1C(=O)OC)CCC(C2)C(C)(C)C
Isomeric Smiles
c1(c(c2c(CC(C(C)(C)C)CC2)s1)C(=O)OC)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
10.043592
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.6643844
LogD (pH = 7.4)
4.6634593
Log P
4.664396
Molar Refractivity
90.129
Polarizability
33.885666
Polar Surface Area
79.19
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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