Molecule

ID:73035

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈F₃N₃O₃
Molecular Mass
369.3383296
Exact Mass
369.13002611
Charge
0
InChI
InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)
InChIKey
XBJBPGROQZJDOJ-UHFFFAOYSA-N
Canonic Smiles
FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F
Isomeric Smiles
c1(cn(c2c(c1=O)cc(c(c2F)N1CCN(CC1)C)F)CCF)C(=O)O
Calculated Properties
JChem
Acid pKa
5.4414077
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.1178136
LogD (pH = 7.4)
0.098635465
Log P
1.1188914
Molar Refractivity
90.8395
Polarizability
32.576477
Polar Surface Area
64.09
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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