Molecule

ID:853

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉F₂N₃O₃
Molecular Mass
351.3478664
Exact Mass
351.13944792
Charge
0
InChI
InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)
InChIKey
ZEKZLJVOYLTDKK-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F
Isomeric Smiles
Fc1c(N2CC(NCC2)C)c(F)cc2c1n(CC)cc(c2=O)C(=O)O
Calculated Properties
JChem
Acid pKa
5.6432548
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.67024356
LogD (pH = 7.4)
-0.392002
Log P
-0.3897759
Molar Refractivity
90.112
Polarizability
32.745754
Polar Surface Area
72.88
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.0
LOG S
-3.52
Solubility (Water)
1.06e-01 g/l
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
No Data Available
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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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