Molecule

ID:26537

General Information
Structure
Molecular Formula
C₁₅H₁₆N₂OS
Molecular Mass
272.36534
Exact Mass
272.09833414
Charge
0
InChI
InChI=1S/C15H16N2OS/c16-14-13(11-8-4-5-9-12(11)19-14)15(18)17-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,16H2,(H,17,18)
InChIKey
LQUUHYBNHKLHAB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCCC2)Nc1ccccc1
Isomeric Smiles
c1(c(sc2c1CCCC2)N)C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
11.845005
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.4173346
LogD (pH = 7.4)
4.417321
Log P
4.417336
Molar Refractivity
79.9779
Polarizability
29.209255
Polar Surface Area
55.12
Rotatable Bonds
2
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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