Molecule

ID:115814

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃OS
Molecular Mass
267.39034
Exact Mass
267.14053331
Charge
0
InChI
InChI=1S/C13H21N3OS/c1-13(2,3)10-8-18-12(15-10)16-11(17)9-4-6-14-7-5-9/h8-9,14H,4-7H2,1-3H3,(H,15,16,17)
InChIKey
NYVMUFOPJLPWOS-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCNCC1)Nc1scc(n1)C(C)(C)C
Isomeric Smiles
c1(nc(cs1)C(C)(C)C)NC(=O)C1CCNCC1
Calculated Properties
JChem
Acid pKa
10.844631
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6373381
LogD (pH = 7.4)
-0.05010917
Log P
2.1321492
Molar Refractivity
74.3282
Polarizability
28.451214
Polar Surface Area
54.02
Rotatable Bonds
3
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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