Molecule

ID:6083

General Information
Structure
Molecular Formula
C₁₇H₁₇N₃O₂S₂
Molecular Mass
359.46578
Exact Mass
359.0762188
Charge
0
InChI
InChI=1S/C17H17N3O2S2/c21-15(11-13-3-1-9-23-13)20-7-5-12(6-8-20)17-18-16(19-22-17)14-4-2-10-24-14/h1-4,9-10,12H,5-8,11H2
InChIKey
SJEVDMFUHCVNPM-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)c1onc(n1)c1cccs1)Cc1cccs1
Isomeric Smiles
c1ccsc1CC(=O)N1CCC(CC1)c1nc(no1)c1cccs1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.451087
LogD (pH = 7.4)
3.451087
Log P
3.451087
Molar Refractivity
105.0251
Polarizability
36.05509
Polar Surface Area
59.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.58
LOG S
-3.64
Solubility (Water)
8.25e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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