Molecule

ID:859

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₈ClN₅O₃
Molecular Mass
469.96382
Exact Mass
469.18806746
Charge
0
InChI
InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10,13)
InChIKey
DKHVTDUUNTVKOW-UHFFFAOYSA-N
Canonic Smiles
Clc1[n-]c2c(n1)n(C)c(=O)n(c2=O)C.C[NH+](CCOC(c1ccccc1)c1ccccc1)C
Isomeric Smiles
c12c(n(c(=O)n(c1=O)C)C)nc([n-]2)Cl.C(c1ccccc1)(c1ccccc1)OCC[NH+](C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.52368176
LogD (pH = 7.4)
2.174247
Log P
3.6519072
Molar Refractivity
90.9439
Polarizability
31.329332
Polar Surface Area
13.67
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.67
LOG S
-5.57
Solubility (Water)
1.25e-03 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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