Molecule

ID:6115

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅FN₆O₂
Molecular Mass
424.4713032
Exact Mass
424.20230229
Charge
0
InChI
InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1
InChIKey
ZNHVIJAGMFQGMS-IHPCNDPISA-N
Canonic Smiles
F[C@H]1CCN(C1)C(=O)[C@H]([C@@H](C(=O)N(C)C)c1ccc(cc1)c1ccc2n(c1)ncn2)N
Isomeric Smiles
c12ccc(cn1ncn2)c1ccc(cc1)[C@@H]([C@@H](C(=O)N1C[C@H](CC1)F)N)C(=O)N(C)C
Calculated Properties
JChem
Acid pKa
18.090797
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.7218496
LogD (pH = 7.4)
0.5955027
Log P
0.72506434
Molar Refractivity
125.4301
Polarizability
44.655636
Polar Surface Area
96.83
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.3
LOG S
-3.59
Solubility (Water)
1.09e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation