Molecule

ID:62760

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉Cl₂N₃OS
Molecular Mass
348.29116
Exact Mass
347.0625886
Charge
0
InChI
InChI=1S/C14H17N3OS.2ClH/c1-15-13(18)12-11(9-4-7-16-8-5-9)10-3-2-6-17-14(10)19-12;;/h2-3,6,9,16H,4-5,7-8H2,1H3,(H,15,18);2*1H
InChIKey
FSROGBSTHWFPAB-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1sc2c(c1C1CCNCC1)cccn2.Cl.Cl
Isomeric Smiles
c1(sc2c(c1C1CCNCC1)cccn2)C(=O)NC.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.72459
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9028986
LogD (pH = 7.4)
-1.1299361
Log P
1.3108809
Molar Refractivity
76.374
Polarizability
29.549847
Polar Surface Area
54.02
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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