Molecule

ID:116671

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂S
Molecular Mass
218.31796
Exact Mass
218.08776946
Charge
0
InChI
InChI=1S/C12H14N2S/c1-9-4-5-11(15-9)12-10-3-2-7-14(10)8-6-13-12/h2-5,7,12-13H,6,8H2,1H3
InChIKey
FGRABGSVCLAEBF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(s1)C1NCCn2c1ccc2
Isomeric Smiles
c1(C2c3n(ccc3)CCN2)sc(cc1)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.0780491
LogD (pH = 7.4)
2.6452155
Log P
2.9266133
Molar Refractivity
63.099
Polarizability
24.275497
Polar Surface Area
16.96
Rotatable Bonds
1
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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