Molecule

ID:124370

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClN₃OS
Molecular Mass
271.76636
Exact Mass
271.05461076
Charge
0
InChI
InChI=1S/C11H13N3OS.ClH/c1-6(2)10(15)14-11-13-8-4-3-7(12)5-9(8)16-11;/h3-6H,12H2,1-2H3,(H,13,14,15);1H
InChIKey
LJTNXTMNJNVEIK-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)C)Nc1nc2c(s1)cc(cc2)N.Cl
Isomeric Smiles
c1(nc2c(s1)cc(N)cc2)NC(=O)C(C)C.Cl
Calculated Properties
JChem
Acid pKa
10.716057
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.4488354
LogD (pH = 7.4)
2.449814
Log P
2.4500284
Molar Refractivity
65.3668
Polarizability
25.318275
Polar Surface Area
68.01
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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