Molecule

ID:41536

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀N₄S
Molecular Mass
324.4432
Exact Mass
324.14086766
Charge
0
InChI
InChI=1S/C18H20N4S/c1-21(2)13-20-18-16(10-19)15-8-9-22(12-17(15)23-18)11-14-6-4-3-5-7-14/h3-7,13H,8-9,11-12H2,1-2H3/b20-13+
InChIKey
RUBBMRULCUDNQP-DEDYPNTBSA-N
Canonic Smiles
N#Cc1c(/N=C/N(C)C)sc2c1CCN(C2)Cc1ccccc1
Isomeric Smiles
c1(c(sc2c1CCN(C2)Cc1ccccc1)/N=C/N(C)C)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.44928473
LogD (pH = 7.4)
2.831207
Log P
3.2202556
Molar Refractivity
97.1487
Polarizability
35.870434
Polar Surface Area
42.63
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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