Molecule

ID:26539

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂OS
Molecular Mass
300.4185
Exact Mass
300.12963427
Charge
0
InChI
InChI=1S/C17H20N2OS/c1-2-11-8-9-13-14(10-11)21-16(18)15(13)17(20)19-12-6-4-3-5-7-12/h3-7,11H,2,8-10,18H2,1H3,(H,19,20)
InChIKey
AYTKNGUGMPXJMR-UHFFFAOYSA-N
Canonic Smiles
CCC1CCc2c(C1)sc(c2C(=O)Nc1ccccc1)N
Isomeric Smiles
c1(c(sc2c1CCC(C2)CC)N)C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
11.843408
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.1489224
LogD (pH = 7.4)
5.148909
Log P
5.148924
Molar Refractivity
89.1275
Polarizability
32.890263
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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