Molecule

ID:70344

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀ClF₂N₃O₃
Molecular Mass
387.8088064
Exact Mass
387.11612564
Charge
0
InChI
InChI=1S/C17H19F2N3O3.ClH/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);1H
InChIKey
KXEBLAPZMOQCKO-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F.Cl
Isomeric Smiles
n1(cc(c(=O)c2cc(c(c(c12)F)N1CC(NCC1)C)F)C(=O)O)CC.Cl
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
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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