Molecule

ID:4574

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₂ClFN₄O₄
Molecular Mass
484.9072832
Exact Mass
484.1313611
Charge
0
InChI
InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1
InChIKey
QQBKAVAGLMGMHI-WIYYLYMNSA-N
Canonic Smiles
CO[C@@H]1C[C@@H](N(C1)C(=O)Nc1ccc(cc1)Cl)C(=O)Nc1ccc(cc1F)n1ccccc1=O
Isomeric Smiles
N(c1c(cc(n2c(=O)cccc2)cc1)F)C(=O)[C@H]1C[C@H](CN1C(=O)Nc1ccc(cc1)Cl)OC
Calculated Properties
JChem
Acid pKa
11.459694
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0222273
LogD (pH = 7.4)
3.0221918
Log P
3.0222278
Molar Refractivity
128.7912
Polarizability
47.12757
Polar Surface Area
90.98
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.35
LOG S
-4.83
Solubility (Water)
7.17e-03 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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