Molecule

ID:2599

General Information
Structure
MolImage
Molecular Formula
C₃₅H₄₂F₂N₂O₆
Molecular Mass
624.7145864
Exact Mass
624.30109351
Charge
0
InChI
InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1
InChIKey
NBYCDVVSYOMFMS-VMPREFPWSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C(C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCCc1cccnc1)CCCc1ccccc1)(F)F
Isomeric Smiles
COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCc1ccccc1)CCCc1cnccc1
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
6.5960107
LogD (pH = 7.4)
6.8736553
Log P
6.8792357
Molar Refractivity
165.8831
Polarizability
64.31434
Polar Surface Area
87.19
Rotatable Bonds
16
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.0
LOG S
-6.33
Solubility (Water)
2.95e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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