Molecule

ID:130449

General Information
Structure
MolImage
Molecular Formula
C₃₉H₃₇F₆N₃O₂
Molecular Mass
693.7203992
Exact Mass
693.27899676
Charge
0
InChI
InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)
InChIKey
MBBCVAKAJPKAKM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1c1ccc(cc1)C(F)(F)F)NC1CCN(CC1)CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2c2c1cccc2
Isomeric Smiles
FC(F)(F)c1ccc(cc1)c1ccccc1C(=O)NC1CCN(CC1)CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2c2ccccc12
Calculated Properties
JChem
Acid pKa
10.350274
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.679747
LogD (pH = 7.4)
6.2488017
Log P
7.704397
Molar Refractivity
181.7273
Polarizability
69.87576
Polar Surface Area
61.44
Rotatable Bonds
12
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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