Molecule

ID:62140

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈F₉N₃O₆
Molecular Mass
519.3162488
Exact Mass
519.10518929
Charge
0
InChI
InChI=1S/C10H15N3.3C2HF3O2/c1-8-10(13-6-5-12-8)9-3-2-4-11-7-9;3*3-2(4,5)1(6)7/h5-6,9,11H,2-4,7H2,1H3;3*(H,6,7)
InChIKey
XPPZWTYJVFARJK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Cc1nccnc1C1CCCNC1
Isomeric Smiles
c1(nccnc1C)C1CNCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.1263077
LogD (pH = 7.4)
-2.1107416
Log P
0.060126647
Molar Refractivity
51.2048
Polarizability
20.227484
Polar Surface Area
37.81
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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