Molecule

ID:3064

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₃ClFN₃O₃
Molecular Mass
443.8984232
Exact Mass
443.14119751
Charge
0
InChI
InChI=1S/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1
InChIKey
YDCGVASFVACWKF-NRFANRHFSA-N
Canonic Smiles
OC1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc2c([nH]1)ccc(c2)Cl)Cc1ccc(cc1)F
Isomeric Smiles
Clc1ccc2[nH]c(cc2c1)C(=O)N[C@H](C(=O)N1CCC(O)CC1)Cc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
12.236682
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.4746149
LogD (pH = 7.4)
2.4746094
Log P
2.4746149
Molar Refractivity
116.5557
Polarizability
45.34294
Polar Surface Area
85.43
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.97
LOG S
-4.3
Solubility (Water)
2.23e-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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