Molecule

ID:18150

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₄N₄S
Molecular Mass
304.45356
Exact Mass
304.17216779
Charge
0
InChI
InChI=1S/C16H24N4S/c1-4-14-15-7-6-8-18(15)9-10-19(14)12-13-11-17-16(21-3)20(13)5-2/h6-8,11,14H,4-5,9-10,12H2,1-3H3
InChIKey
KVQHELNCKHVZKM-UHFFFAOYSA-N
Canonic Smiles
CCC1N(CCn2c1ccc2)Cc1cnc(n1CC)SC
Isomeric Smiles
c1(n(c(nc1)SC)CC)CN1C(c2n(ccc2)CC1)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2352445
LogD (pH = 7.4)
3.2732606
Log P
3.3247318
Molar Refractivity
90.4299
Polarizability
34.71675
Polar Surface Area
25.99
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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