Molecule

ID:116369

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅ClN₄S
Molecular Mass
306.8137
Exact Mass
306.07059518
Charge
0
InChI
InChI=1S/C14H15ClN4S/c1-10-7-11(15)8-12-13(10)18-14(20-12)17-3-2-5-19-6-4-16-9-19/h4,6-9H,2-3,5H2,1H3,(H,17,18)
InChIKey
GHYGKJLLBASXLZ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(C)c2c(c1)sc(n2)NCCCn1cncc1
Isomeric Smiles
n1c(sc2c1c(cc(c2)Cl)C)NCCCn1cncc1
Calculated Properties
JChem
Acid pKa
16.133795
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.817153
LogD (pH = 7.4)
3.2861257
Log P
3.3548527
Molar Refractivity
83.4477
Polarizability
32.23126
Polar Surface Area
42.74
Rotatable Bonds
5
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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