Molecule

ID:3553

General Information
Structure
Molecular Formula
C₂₂H₂₆ClN₇
Molecular Mass
423.94174
Exact Mass
423.19382155
Charge
0
InChI
InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)
InChIKey
RHOOHUMOHVIXEF-UHFFFAOYSA-N
Canonic Smiles
NCCN1CCN(CC1)c1nccc(c1)c1ccnc(n1)Nc1ccc(c(c1)Cl)C
Isomeric Smiles
c1(cc(ncc1)N1CCN(CC1)CCN)c1ccnc(n1)Nc1cc(c(cc1)C)Cl
Calculated Properties
JChem
Acid pKa
13.290259
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
0.5589296
LogD (pH = 7.4)
1.9031131
Log P
3.8539538
Molar Refractivity
122.3498
Polarizability
47.466457
Polar Surface Area
83.2
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.95
LOG S
-3.98
Solubility (Water)
4.47e-02 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