Molecule

ID:4818

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃Cl₂N₅O₂S
Molecular Mass
492.42132
Exact Mass
491.09495136
Charge
0
InChI
InChI=1S/C22H23Cl2N5O2S/c23-15-4-5-18-17(9-15)14(13-32-18)10-27-20(30)12-29-19(24)11-28-21(22(29)31)26-8-6-16-3-1-2-7-25-16/h1-5,7,9,13,19,22,31H,6,8,10-12H2,(H,26,28)(H,27,30)/t19-,22-/m0/s1
InChIKey
SOBGXPPOYFFGTK-UGKGYDQZSA-N
Canonic Smiles
O=C(CN1[C@H](Cl)CN=C([C@@H]1O)NCCc1ccccn1)NCc1csc2c1cc(Cl)cc2
Isomeric Smiles
O[C@@H]1N(CC(=O)NCc2c3c(ccc(Cl)c3)sc2)[C@H](Cl)CN=C1NCCc1ccccn1
Calculated Properties
JChem
Acid pKa
12.178259
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.9567928
LogD (pH = 7.4)
2.7012944
Log P
2.7261379
Molar Refractivity
125.7362
Polarizability
49.89848
Polar Surface Area
89.85
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.09
LOG S
-4.92
Solubility (Water)
5.89e-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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