Molecule

ID:5422

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₄FN₃O₂
Molecular Mass
393.4539632
Exact Mass
393.18525524
Charge
0
InChI
InChI=1S/C23H24FN3O2/c24-19-9-6-10-20-21(19)22(28)25-23(29)27(20)14-5-4-13-26-15-11-18(12-16-26)17-7-2-1-3-8-17/h1-3,6-11H,4-5,12-16H2,(H,25,28,29)
InChIKey
PNPFDRCIGCUCMN-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)c2c(n1CCCCN1CCC(=CC1)c1ccccc1)cccc2F
Isomeric Smiles
c1cc2c(c(c1)F)c(=O)[nH]c(=O)n2CCCCN1CCC(=CC1)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.362513
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.30876768
LogD (pH = 7.4)
1.8939395
Log P
2.9637914
Molar Refractivity
112.1191
Polarizability
41.92138
Polar Surface Area
52.65
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.66
LOG S
-4.2
Solubility (Water)
2.49e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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