Molecule

ID:62388

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₄OS
Molecular Mass
310.8024
Exact Mass
310.0655098
Charge
0
InChI
InChI=1S/C13H14N4OS.ClH/c18-12(17-13-15-6-7-19-13)9-3-4-11(16-8-9)10-2-1-5-14-10;/h3-4,6-8,10,14H,1-2,5H2,(H,15,17,18);1H
InChIKey
MHUBXTCRIIEIJJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(nc1)C1CCCN1)Nc1nccs1.Cl
Isomeric Smiles
N(c1nccs1)C(=O)c1cnc(C2NCCC2)cc1.Cl
Calculated Properties
JChem
Acid pKa
8.764827
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6636199
LogD (pH = 7.4)
-0.35167202
Log P
0.7459373
Molar Refractivity
74.1284
Polarizability
28.009005
Polar Surface Area
66.91
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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