Molecule

ID:419

General Information
Structure
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Molecular Formula
C₁₇H₁₈FN₃O₃
Molecular Mass
331.3415232
Exact Mass
331.13321967
Charge
0
InChI
InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
InChIKey
MYSWGUAQZAJSOK-UHFFFAOYSA-N
Canonic Smiles
Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1
Isomeric Smiles
Fc1c(N2CCNCC2)cc2n(C3CC3)cc(c(=O)c2c1)C(=O)O
Calculated Properties
JChem
Acid pKa
5.7555547
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.1448648
LogD (pH = 7.4)
-0.8145325
Log P
-0.81459606
Molar Refractivity
87.9394
Polarizability
32.267574
Polar Surface Area
72.88
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.57
LOG S
-2.39
Solubility (Water)
1.35e+00 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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