Molecule

ID:16970

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁F₃N₄O₃
Molecular Mass
304.2252496
Exact Mass
304.07832489
Charge
0
InChI
InChI=1S/C9H10N4O.C2HF3O2/c1-6(10)9-12-8(13-14-9)7-3-2-4-11-5-7;3-2(4,5)1(6)7/h2-6H,10H2,1H3;(H,6,7)
InChIKey
KVTYFYILFBIUOX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.CC(c1onc(n1)c1cccnc1)N
Isomeric Smiles
c1(c2cccnc2)nc(on1)C(C)N.O=C(O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0973263
LogD (pH = 7.4)
0.46551505
Log P
0.7382148
Molar Refractivity
62.2226
Polarizability
20.03224
Polar Surface Area
77.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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