Molecule

ID:6300

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈ClN₃O₂
Molecular Mass
401.92962
Exact Mass
401.18700483
Charge
0
InChI
InChI=1S/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)
InChIKey
JDYIYIRPQKMWMM-UHFFFAOYSA-N
Canonic Smiles
NCCOc1c(C)cc(cc1C)C(=O)Nc1cc(Cl)cc(c1)N1CCCCC1
Isomeric Smiles
N1(CCCCC1)c1cc(Cl)cc(NC(=O)c2cc(C)c(OCCN)c(C)c2)c1
Calculated Properties
JChem
Acid pKa
12.3077135
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7366663
LogD (pH = 7.4)
2.8438241
Log P
4.699773
Molar Refractivity
117.4623
Polarizability
43.834328
Polar Surface Area
67.59
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.12
LOG S
-5.1
Solubility (Water)
3.18e-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