Molecule

ID:5377

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₇F₃N₄O
Molecular Mass
444.4925896
Exact Mass
444.21369616
Charge
0
InChI
InChI=1S/C24H27F3N4O/c25-16-9-3-13(4-10-16)12-31-21(22(26)27)18-17-2-1-11-30(17)20(19(18)24(31)32)14-5-7-15(8-6-14)23(28)29/h3-10,17-23H,1-2,11-12,28-29H2/t17-,18-,19-,20-,21-/m0/s1
InChIKey
VPNYXOTTXAXSIH-SXYSDOLCSA-N
Canonic Smiles
FC([C@H]1N(Cc2ccc(cc2)F)C(=O)[C@H]2[C@@H]1[C@@H]1CCCN1[C@H]2c1ccc(cc1)C(N)N)F
Isomeric Smiles
O=C1N(Cc2ccc(F)cc2)[C@@H]([C@H]2[C@H]3N(CCC3)[C@@H](c3ccc(cc3)C(N)N)[C@@H]12)C(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.7390447
LogD (pH = 7.4)
-0.66625255
Log P
2.4012017
Molar Refractivity
114.9852
Polarizability
44.695576
Polar Surface Area
75.59
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.23
LOG S
-3.99
Solubility (Water)
4.60e-02 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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