Molecule

ID:2785

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₁N₇O
Molecular Mass
411.45914
Exact Mass
411.18075833
Charge
0
InChI
InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)
InChIKey
CSWQJKHBMACTGB-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)NC(=O)c1cc(Nc2ncccn2)c2c(c1)ccc(c2)C(=N)N
Isomeric Smiles
NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c3cc(ccc3c2)C(=N)N)cc1
Calculated Properties
JChem
Acid pKa
11.785652
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-3.1049507
LogD (pH = 7.4)
-2.130597
Log P
1.7947973
Molar Refractivity
133.2841
Polarizability
46.452427
Polar Surface Area
142.8
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.79
LOG S
-4.55
Solubility (Water)
1.16e-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