Molecule

ID:5431

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₃FN₄O₂
Molecular Mass
406.4527232
Exact Mass
406.18050422
Charge
0
InChI
InChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/t17-,18-,19-,20-/m0/s1
InChIKey
GJYCQHGTXMVIBG-MUGJNUQGSA-N
Canonic Smiles
Fc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1N([C@H]2c2ccc(cc2)C(=N)N)CCC1
Isomeric Smiles
O=C1N(Cc2ccc(F)cc2)C(=O)[C@H]2[C@H]3N(CCC3)[C@@H](c3ccc(cc3)C(=N)N)[C@@H]12
Calculated Properties
JChem
Acid pKa
16.934162
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.8223906
LogD (pH = 7.4)
-2.6870604
Log P
2.0194066
Molar Refractivity
121.3375
Polarizability
42.314297
Polar Surface Area
90.49
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.35
LOG S
-3.64
Solubility (Water)
1.01e-01 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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