Molecule

ID:40246

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂OS
Molecular Mass
256.32288
Exact Mass
256.06703401
Charge
0
InChI
InChI=1S/C14H12N2OS/c1-17-12-3-5-13(6-4-12)18-14-7-2-11(16)8-10(14)9-15/h2-8H,16H2,1H3
InChIKey
BCDNWSWZPYKQIX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(N)ccc1Sc1ccc(cc1)OC
Isomeric Smiles
c1(c(Sc2ccc(cc2)OC)ccc(c1)N)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.031051
LogD (pH = 7.4)
3.0314887
Log P
3.0314941
Molar Refractivity
75.6273
Polarizability
28.448112
Polar Surface Area
59.04
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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