Molecule

ID:5692

General Information
Structure
Molecular Formula
C₂₀H₂₂ClN₅O₂
Molecular Mass
399.87398
Exact Mass
399.14620265
Charge
0
InChI
InChI=1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)
InChIKey
NTMADESEDXKNFZ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1[nH]nc(c1)C(C)(C)C)Nc1ccc(c(c1)COc1cccnc1)Cl
Isomeric Smiles
CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)[nH]n1
Calculated Properties
JChem
Acid pKa
11.571129
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
4.3282228
LogD (pH = 7.4)
4.3952403
Log P
4.3962107
Molar Refractivity
111.0111
Polarizability
41.279022
Polar Surface Area
91.93
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.42
LOG S
-4.73
Solubility (Water)
7.41e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation