Molecule

ID:21980

General Information
Structure
Molecular Formula
C₁₁H₁₂F₃N₃O₂
Molecular Mass
275.2270896
Exact Mass
275.0881613
Charge
0
InChI
InChI=1S/C11H12F3N3O2/c12-11(13,14)9-7-8(1-2-10(9)17(18)19)16-5-3-15-4-6-16/h1-2,7,15H,3-6H2
InChIKey
GGXGAQDEUXECHQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1C(F)(F)F)N1CCNCC1
Isomeric Smiles
c1(c(ccc(c1)N1CCNCC1)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.61402637
LogD (pH = 7.4)
0.93602383
Log P
2.363194
Molar Refractivity
64.5404
Polarizability
22.782034
Polar Surface Area
61.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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