Molecule

ID:5107

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅ClN₆O₃
Molecular Mass
468.936
Exact Mass
468.16766637
Charge
0
InChI
InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
InChIKey
UYJNQQDJUOUFQJ-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1ccccc1Nc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCOCC1
Isomeric Smiles
C1COCCN1c1cc(OC)c(cc1)Nc1nc(c(cn1)Cl)Nc1ccccc1C(=O)NC
Calculated Properties
JChem
Acid pKa
12.788004
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
4.899531
LogD (pH = 7.4)
4.912889
Log P
4.9130635
Molar Refractivity
128.7004
Polarizability
47.60063
Polar Surface Area
100.64
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.93
LOG S
-4.35
Solubility (Water)
2.11e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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