Molecule

ID:71145

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₃O₂S
Molecular Mass
327.40078
Exact Mass
327.1041478
Charge
0
InChI
InChI=1S/C17H17N3O2S/c1-19-16(21)14(18-17(19)20-6-8-22-9-7-20)10-12-11-23-15-5-3-2-4-13(12)15/h2-5,10-11H,6-9H2,1H3/b14-10-
InChIKey
XAZFYJXOALCXQG-UVTDQMKNSA-N
Canonic Smiles
O=C1/C(=C/c2csc3c2cccc3)/N=C(N1C)N1CCOCC1
Isomeric Smiles
C1(=N/C(=C\c2c3c(sc2)cccc3)/C(=O)N1C)N1CCOCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.168011
LogD (pH = 7.4)
2.1681154
Log P
2.1681168
Molar Refractivity
91.2873
Polarizability
35.201317
Polar Surface Area
45.14
Rotatable Bonds
1
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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