Molecule

ID:1227

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₆F₆N₄O₂
Molecular Mass
588.5434592
Exact Mass
588.19599541
Charge
0
InChI
InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)
InChIKey
NWGGKKGAFZIVBJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1Nc1ccnc2c1ccc(c2)C(F)(F)F)OCCN1CCN(CC1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
FC(F)(F)c1cc(N2CCN(CC2)CCOC(=O)c2c(Nc3c4c(ncc3)cc(cc4)C(F)(F)F)cccc2)ccc1
Calculated Properties
JChem
Acid pKa
16.689034
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
6.090569
LogD (pH = 7.4)
8.219306
Log P
8.386885
Molar Refractivity
147.0059
Polarizability
54.86143
Polar Surface Area
57.7
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.3
LOG S
-5.32
Solubility (Water)
2.84e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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