Molecule

ID:1768

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉N₅OS
Molecular Mass
353.44136
Exact Mass
353.13103125
Charge
0
InChI
InChI=1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)
InChIKey
CZLWCJRHDBTCGQ-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(N)c2c(n1)cccc2Sc1ccc(cc1)N1CCOCC1
Isomeric Smiles
c1(nc(nc2c1c(ccc2)Sc1ccc(cc1)N1CCOCC1)N)N
Calculated Properties
JChem
Acid pKa
16.669641
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.062751
LogD (pH = 7.4)
3.056735
Log P
3.118747
Molar Refractivity
104.648
Polarizability
39.42136
Polar Surface Area
90.29
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.21
LOG S
-3.72
Solubility (Water)
6.75e-02 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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