Molecule

ID:4487

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₅ClN₆O₂S
Molecular Mass
450.9008
Exact Mass
450.06657243
Charge
0
InChI
InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
InChIKey
UMMYTDJYDSTEMB-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1n1c(CSc2ncnc3c2nc[nH]3)nc2c(c1=O)c(Cl)ccc2
Isomeric Smiles
COc1ccccc1n1c(=O)c2c(Cl)cccc2nc1CSc1c2nc[nH]c2ncn1
Calculated Properties
JChem
Acid pKa
9.9133835
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.3945866
LogD (pH = 7.4)
3.4157827
Log P
3.417574
Molar Refractivity
121.5785
Polarizability
45.567734
Polar Surface Area
96.36
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.74
LOG S
-4.85
Solubility (Water)
6.41e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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