Molecule

ID:26604

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂OS
Molecular Mass
250.35982
Exact Mass
250.11398421
Charge
0
InChI
InChI=1S/C13H18N2OS/c1-7-2-5-9-10(6-7)17-12(14)11(9)13(16)15-8-3-4-8/h7-8H,2-6,14H2,1H3,(H,15,16)
InChIKey
NVRAAFPOYFVRQW-UHFFFAOYSA-N
Canonic Smiles
CC1CCc2c(C1)sc(c2C(=O)NC1CC1)N
Isomeric Smiles
c1(c(sc2c1CCC(C2)C)N)C(=O)NC1CC1
Calculated Properties
JChem
Acid pKa
15.944476
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1523495
LogD (pH = 7.4)
3.1523514
Log P
3.1523514
Molar Refractivity
70.1793
Polarizability
26.087547
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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