Molecule

ID:58538

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₄OS
Molecular Mass
308.78652
Exact Mass
308.04985974
Charge
0
InChI
InChI=1S/C13H13ClN4OS/c14-8-3-5-9(6-4-8)16-11(19)13-18-17-12(20-13)10-2-1-7-15-10/h3-6,10,15H,1-2,7H2,(H,16,19)
InChIKey
FXWSMHMUYGGGFJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NC(=O)c1nnc(s1)C1CCCN1
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)Cl)C1CCCN1
Calculated Properties
JChem
Acid pKa
9.027042
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.094405636
LogD (pH = 7.4)
1.5840943
Log P
1.8545326
Molar Refractivity
81.066
Polarizability
29.974125
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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