Molecule

ID:52180

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂S
Molecular Mass
256.36594
Exact Mass
256.10341952
Charge
0
InChI
InChI=1S/C15H16N2S/c18-15(17-14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H2,16,17,18)
InChIKey
MQOBLGHESXFRAZ-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccccc1)NCCc1ccccc1
Isomeric Smiles
N(C(=S)Nc1ccccc1)CCc1ccccc1
Calculated Properties
JChem
Acid pKa
9.491643
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
4.004048
LogD (pH = 7.4)
4.0007625
Log P
4.004091
Molar Refractivity
81.8529
Polarizability
31.231052
Polar Surface Area
24.06
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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