Molecule

ID:43291

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄S
Molecular Mass
232.30478
Exact Mass
232.0782674
Charge
0
InChI
InChI=1S/C11H12N4S/c1-8-4-2-5-9-10(8)14-11(16-9)15(13)7-3-6-12/h2,4-5H,3,7,13H2,1H3
InChIKey
XVPISEGGGXAGJC-UHFFFAOYSA-N
Canonic Smiles
N#CCCN(c1sc2c(n1)c(C)ccc2)N
Isomeric Smiles
c1cc(C)c2c(c1)sc(n2)N(CCC#N)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5223374
LogD (pH = 7.4)
2.5226429
Log P
2.522647
Molar Refractivity
74.9185
Polarizability
25.305218
Polar Surface Area
65.94
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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