Molecule

ID:12718

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂FN₃O₃
Molecular Mass
347.3839832
Exact Mass
347.1645198
Charge
0
InChI
InChI=1S/C18H22FN3O3/c1-12(23)15-16(13-2-4-14(19)5-3-13)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,16,20,24H,6-11H2,1H3
InChIKey
IRCGIVYTIDNSEY-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)C1N(CCN2CCNCC2)C(=O)C(=C1C(=O)C)O
Isomeric Smiles
N1(C(=O)C(=C(C1c1ccc(cc1)F)C(=O)C)O)CCN1CCNCC1
Calculated Properties
JChem
Acid pKa
6.8752713
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.5872567
LogD (pH = 7.4)
-1.6998973
Log P
-1.6463246
Molar Refractivity
92.8853
Polarizability
35.3743
Polar Surface Area
72.88
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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