Molecule

ID:130438

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₄N₆O₃
Molecular Mass
466.57586
Exact Mass
466.26923898
Charge
0
InChI
InChI=1S/C25H34N6O3/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)34-7-3)20(32)16-31-13-11-30(6-2)12-14-31/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33)
InChIKey
RRBRQNALHKQCAI-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1c1[nH]c(=O)c2c(n1)c(CCC)nn2C)C(=O)CN1CCN(CC1)CC
Isomeric Smiles
CCCc1nn(C)c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)CN1CCN(CC)CC1
Calculated Properties
JChem
Acid pKa
7.8652825
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
0.12626411
LogD (pH = 7.4)
1.5896088
Log P
1.5712475
Molar Refractivity
146.503
Polarizability
50.06546
Polar Surface Area
92.06
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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