Molecule

ID:129499

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₂F₂N₂O₂
Molecular Mass
478.5733864
Exact Mass
478.24318471
Charge
0
InChI
InChI=1S/C29H32F2N2O2/c1-19(2)29(34)32-23-7-4-20(3)26(16-23)22-12-14-33(15-13-22)18-21-5-8-24(9-6-21)35-25-10-11-27(30)28(31)17-25/h4-11,16-17,19,22H,12-15,18H2,1-3H3,(H,32,34)
InChIKey
VMLZFUVIKCGATC-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)C)Nc1ccc(c(c1)C1CCN(CC1)Cc1ccc(cc1)Oc1ccc(c(c1)F)F)C
Isomeric Smiles
Fc1ccc(cc1F)Oc1ccc(cc1)CN1CCC(CC1)c1cc(NC(=O)C(C)C)ccc1C
Calculated Properties
JChem
Acid pKa
14.404904
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8780205
LogD (pH = 7.4)
5.552892
Log P
6.9661765
Molar Refractivity
137.1655
Polarizability
51.63984
Polar Surface Area
41.57
Rotatable Bonds
7
Lipinski's Rule of Five
false
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