Molecule

ID:129349

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₈N₄O₂
Molecular Mass
416.51542
Exact Mass
416.22122616
Charge
0
InChI
InChI=1S/C25H28N4O2/c1-27-13-15-28(16-14-27)23-17-19(8-10-24(23)31-2)26-25(30)29-12-11-21-20-6-4-3-5-18(20)7-9-22(21)29/h3-10,17H,11-16H2,1-2H3,(H,26,30)
InChIKey
HNWBOBAUHUFDES-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N1CCN(CC1)C)NC(=O)N1CCc2c1ccc1c2cccc1
Isomeric Smiles
O=C(N1c2ccc3c(cccc3)c2CC1)Nc1cc(c(OC)cc1)N1CCN(C)CC1
Calculated Properties
JChem
Acid pKa
12.018569
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.890851
LogD (pH = 7.4)
3.496023
Log P
3.8095787
Molar Refractivity
125.8704
Polarizability
48.22492
Polar Surface Area
48.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
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