Molecule

ID:116400

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇ClN₄S
Molecular Mass
320.84028
Exact Mass
320.08624524
Charge
0
InChI
InChI=1S/C15H17ClN4S/c1-9-6-12(16)8-13-14(9)18-15(21-13)17-4-5-20-11(3)7-10(2)19-20/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKey
DRWSGZCVEQUWIE-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(C)c2c(c1)sc(n2)NCCn1nc(cc1C)C
Isomeric Smiles
n1c(sc2c1c(cc(c2)Cl)C)NCCn1nc(cc1C)C
Calculated Properties
JChem
Acid pKa
15.311943
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9407275
LogD (pH = 7.4)
3.9483802
Log P
3.9484785
Molar Refractivity
99.3754
Polarizability
33.907097
Polar Surface Area
42.74
Rotatable Bonds
4
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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