Molecule

ID:117613

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₄S
Molecular Mass
314.44838
Exact Mass
314.15651772
Charge
0
InChI
InChI=1S/C17H22N4S/c1-11(2)14-6-5-7-15-16(14)19-17(22-15)18-8-9-21-13(4)10-12(3)20-21/h5-7,10-11H,8-9H2,1-4H3,(H,18,19)
InChIKey
PNJMHDVYBYVOIL-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)C)CCNc1sc2c(n1)c(ccc2)C(C)C
Isomeric Smiles
n1c(sc2c1c(C(C)C)ccc2)NCCn1nc(cc1C)C
Calculated Properties
JChem
Acid pKa
15.242338
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0685863
LogD (pH = 7.4)
4.0759273
Log P
4.0760217
Molar Refractivity
103.7202
Polarizability
35.725525
Polar Surface Area
42.74
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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