Molecule

ID:36128

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂OS
Molecular Mass
314.44508
Exact Mass
314.14528433
Charge
0
InChI
InChI=1S/C18H22N2OS/c1-4-14-7-5-6-12(2)17(14)20-18(21)13(3)22-16-10-8-15(19)9-11-16/h5-11,13H,4,19H2,1-3H3,(H,20,21)
InChIKey
JVASNCDHVHAJNY-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc(c1NC(=O)C(Sc1ccc(cc1)N)C)C
Isomeric Smiles
N(C(=O)C(Sc1ccc(N)cc1)C)c1c(cccc1CC)C
Calculated Properties
JChem
Acid pKa
13.766011
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.3883133
LogD (pH = 7.4)
4.4133353
Log P
4.413664
Molar Refractivity
97.2041
Polarizability
36.211514
Polar Surface Area
55.12
Rotatable Bonds
5
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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