Molecule

ID:36846

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁N₃O₃S
Molecular Mass
347.43194
Exact Mass
347.13036255
Charge
0
InChI
InChI=1S/C17H21N3O3S/c18-7-6-14(21)19-16-15(17(22)20-8-10-23-11-9-20)12-4-2-1-3-5-13(12)24-16/h1-6,8-11H2,(H,19,21)
InChIKey
FWECHBRSTMTPDY-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCCC2
Isomeric Smiles
c1(c(sc2c1CCCCC2)NC(=O)CC#N)C(=O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
10.193865
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.866317
LogD (pH = 7.4)
2.8656628
Log P
2.8663256
Molar Refractivity
92.4777
Polarizability
34.141655
Polar Surface Area
82.43
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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