Molecule

ID:26596

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂OS
Molecular Mass
250.35982
Exact Mass
250.11398421
Charge
0
InChI
InChI=1S/C13H18N2OS/c14-12-11(9-6-3-7-10(9)17-12)13(16)15-8-4-1-2-5-8/h8H,1-7,14H2,(H,15,16)
InChIKey
OPYOBZVFWWOIGZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCC2)NC1CCCC1
Isomeric Smiles
c1(c(sc2c1CCC2)N)C(=O)NC1CCCC1
Calculated Properties
JChem
Acid pKa
15.949679
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3098974
LogD (pH = 7.4)
3.309901
Log P
3.309901
Molar Refractivity
70.2317
Polarizability
26.08756
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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