Molecule

ID:130263

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₁F₂N₃O₂
Molecular Mass
527.6042464
Exact Mass
527.23843369
Charge
0
InChI
InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31?/m1/s1
InChIKey
IHOVFYSQUDPMCN-XAKVHENESA-N
Canonic Smiles
O[C@H](CN1CCN(CC1)C1c2ccccc2[C@@H]2[C@H](c3c1cccc3)C2(F)F)COc1cccc2c1cccn2
Isomeric Smiles
FC1(F)[C@@H]2c3ccccc3C(c3c(cccc3)[C@H]12)N1CCN(CC1)C[C@@H](O)COc1c2cccnc2ccc1
Calculated Properties
JChem
Acid pKa
14.07888
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.281876
LogD (pH = 7.4)
4.1407084
Log P
4.8176975
Molar Refractivity
146.6752
Polarizability
57.740555
Polar Surface Area
48.83
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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