Molecule

ID:62304

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃OS
Molecular Mass
299.81952
Exact Mass
299.08591089
Charge
0
InChI
InChI=1S/C13H17N3OS.ClH/c14-8-9-3-5-10(6-4-9)12-15-16-13(17-12)11-2-1-7-18-11;/h1-2,7,9-10H,3-6,8,14H2;1H/t9-,10-;
InChIKey
ODDBCAQWZSGVLN-AWLKUTLJSA-N
Canonic Smiles
NC[C@@H]1CC[C@H](CC1)c1nnc(o1)c1cccs1.Cl
Isomeric Smiles
c1(oc(nn1)[C@H]1CC[C@@H](CC1)CN)c1sccc1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.209706
LogD (pH = 7.4)
-0.7987842
Log P
1.8145832
Molar Refractivity
82.6758
Polarizability
28.00794
Polar Surface Area
64.94
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
Molecule Details
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References
Bioactivity
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