Molecule

ID:1258

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₂N₄O₂
Molecular Mass
492.61138
Exact Mass
492.25252628
Charge
0
InChI
InChI=1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3
InChIKey
FLKWNFFCSSJANB-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)n1c(=O)n(c2c1cccc2)C1CCN(CC1)CCC(c1ccccc1)(c1ccccc1)C#N
Isomeric Smiles
O=c1n(C2CCN(CC2)CCC(c2ccccc2)(c2ccccc2)C#N)c2c(n1C(=O)CC)cccc2
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0554066
LogD (pH = 7.4)
3.8257244
Log P
4.79403
Molar Refractivity
155.252
Polarizability
55.75721
Polar Surface Area
67.65
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.35
LOG S
-4.87
Solubility (Water)
6.70e-03 g/l
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