Molecule

ID:1465

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₂N₄O₂
Molecular Mass
374.43568
Exact Mass
374.17427596
Charge
0
InChI
InChI=1S/C22H22N4O2/c1-25-13-17(18-5-3-4-6-19(18)25)14-26(2)21(28)10-7-15-11-16-8-9-20(27)24-22(16)23-12-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+
InChIKey
VAZMNDXVXVUKFY-JXMROGBWSA-N
Canonic Smiles
O=C1CCc2c(N1)ncc(c2)/C=C/C(=O)N(Cc1cn(c2c1cccc2)C)C
Isomeric Smiles
c12c(cc(cn1)/C=C/C(=O)N(C)Cc1cn(c3c1cccc3)C)CCC(=O)N2
Calculated Properties
JChem
Acid pKa
12.033965
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7386901
LogD (pH = 7.4)
2.7434936
Log P
2.743565
Molar Refractivity
111.5558
Polarizability
42.231243
Polar Surface Area
67.23
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.57
LOG S
-4.28
Solubility (Water)
1.96e-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