Molecule

ID:62615

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉F₃N₄O₃
Molecular Mass
348.3208696
Exact Mass
348.14092515
Charge
0
InChI
InChI=1S/C12H18N4O.C2HF3O2/c1-13-11(17)12(5-6-16-12)4-2-3-10-9-14-7-8-15-10;3-2(4,5)1(6)7/h7-9,16H,2-6H2,1H3,(H,13,17);(H,6,7)
InChIKey
UMNRWATWLFNZGS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.CNC(=O)C1(CCCc2cnccn2)CCN1
Isomeric Smiles
C1(C(=O)NC)(NCC1)CCCc1nccnc1.O=C(O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.112586
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.9332602
LogD (pH = 7.4)
-2.7431145
Log P
-0.7809699
Molar Refractivity
63.9353
Polarizability
25.202469
Polar Surface Area
66.91
Rotatable Bonds
6
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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