Molecule

ID:73097

General Information
Structure
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Molecular Formula
C₂₀H₂₄FN₅O₃
Molecular Mass
401.4346632
Exact Mass
401.18631787
Charge
0
InChI
InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)
InChIKey
RFUBTTPMWSKEIW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)N1CCN(CC1)Cc1cccc(c1F)NC(=O)Nc1ccc(nc1)C
Isomeric Smiles
c1(ncc(cc1)NC(=O)Nc1c(c(ccc1)CN1CCN(CC1)C(=O)OC)F)C
Calculated Properties
JChem
Acid pKa
10.312983
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3768723
LogD (pH = 7.4)
1.8016069
Log P
1.8097566
Molar Refractivity
109.1914
Polarizability
40.259735
Polar Surface Area
86.8
Rotatable Bonds
5
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
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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