Molecule

ID:4745

General Information
Structure
Molecular Formula
C₂₂H₃₀F₂N₆O₂
Molecular Mass
448.5094064
Exact Mass
448.23983067
Charge
0
InChI
InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/t14-,15-,18-,19-/m0/s1
InChIKey
JNAZOMVWUGPITI-LNMJFAINSA-N
Canonic Smiles
O=C([C@H]([C@@H](C(=O)N1CCC(C1)(F)F)N)[C@@H]1CC[C@H](CC1)c1ccc2n(c1)ncn2)N(C)C
Isomeric Smiles
[C@H]([C@@H](C(=O)N1CC(CC1)(F)F)N)(C(=O)N(C)C)[C@H]1CC[C@@H](CC1)c1ccc2n(c1)ncn2
Calculated Properties
JChem
Acid pKa
18.912247
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.24631256
LogD (pH = 7.4)
1.3230392
Log P
1.6166552
Molar Refractivity
125.9769
Polarizability
43.78613
Polar Surface Area
96.83
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.56
LOG S
-3.29
Solubility (Water)
2.30e-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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