Molecule

ID:5998

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₄F₂N₆O
Molecular Mass
366.4088664
Exact Mass
366.19796586
Charge
0
InChI
InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1
InChIKey
QWEWGXUTRTXFRF-KBPBESRZSA-N
Canonic Smiles
O=C(N1CCC(C1)(F)F)[C@H]1NC[C@H](C1)N1CCN(CC1)c1ncccn1
Isomeric Smiles
FC1(F)CCN(C1)C(=O)[C@H]1NC[C@H](C1)N1CCN(CC1)c1ncccn1
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.7582328
LogD (pH = 7.4)
-1.5618873
Log P
0.39725336
Molar Refractivity
93.0343
Polarizability
35.2166
Polar Surface Area
64.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.17
LOG S
-2.44
Solubility (Water)
1.33e+00 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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