Molecule

ID:37011

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂S
Molecular Mass
244.35524
Exact Mass
244.10341952
Charge
0
InChI
InChI=1S/C14H16N2S/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8H,9-10,15-16H2
InChIKey
AMZHYMYRVMTQDU-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)CSCc1ccc(cc1)N
Isomeric Smiles
c1c(ccc(c1)N)CSCc1ccc(cc1)N
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7453947
LogD (pH = 7.4)
2.8063061
Log P
2.807118
Molar Refractivity
77.6161
Polarizability
28.984413
Polar Surface Area
52.04
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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