Molecule

ID:115688

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₄OS
Molecular Mass
302.39462
Exact Mass
302.12013222
Charge
0
InChI
InChI=1S/C15H18N4OS/c16-15(17)21-13-9-19(12-6-2-1-5-11(12)13)10-14(20)18-7-3-4-8-18/h1-2,5-6,9H,3-4,7-8,10H2,(H3,16,17)
InChIKey
VSKPLTYTRWVLMR-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Sc1cn(c2c1cccc2)CC(=O)N1CCCC1
Isomeric Smiles
n1(cc(c2c1cccc2)SC(=N)N)CC(=O)N1CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.76878107
LogD (pH = 7.4)
-0.36276227
Log P
1.6379724
Molar Refractivity
96.1289
Polarizability
33.82241
Polar Surface Area
75.11
Rotatable Bonds
4
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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