Molecule

ID:128214

General Information
Structure
MolImage
Molecular Formula
C₂₉H₄₁F₂N₅O
Molecular Mass
513.6655464
Exact Mass
513.3279174
Charge
0
InChI
InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1
InChIKey
GSNHKUDZZFZSJB-QYOOZWMWSA-N
Canonic Smiles
O=C(C1CCC(CC1)(F)F)N[C@H](c1ccccc1)CCN1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C
Isomeric Smiles
Cc1nnc(n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1)C(C)C
Calculated Properties
JChem
Acid pKa
14.495693
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.27627262
LogD (pH = 7.4)
1.6587688
Log P
3.6262107
Molar Refractivity
142.8808
Polarizability
54.23912
Polar Surface Area
63.05
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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