Molecule

ID:107014

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₄S
Molecular Mass
314.44838
Exact Mass
314.15651772
Charge
0
InChI
InChI=1S/C17H22N4S/c1-19(2)13-5-9-15(10-6-13)21(17(18)22)16-11-7-14(8-12-16)20(3)4/h5-12H,1-4H3,(H2,18,22)
InChIKey
WBFOOUSGXGQDRC-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)N(c1ccc(cc1)N(C)C)C(=S)N)C
Isomeric Smiles
CN(C)c1ccc(cc1)N(C(=S)N)c1ccc(cc1)N(C)C
Calculated Properties
JChem
Acid pKa
13.398964
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.427321
LogD (pH = 7.4)
3.5043635
Log P
3.5053926
Molar Refractivity
99.3393
Polarizability
37.134422
Polar Surface Area
35.74
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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