Molecule

ID:5627

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₄ClFN₄O₃
Molecular Mass
446.9023632
Exact Mass
446.15209655
Charge
0
InChI
InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
InChIKey
XGALLCVXEZPNRQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc2[nH]cn/c(=N\c3ccc(c(c3)Cl)F)/c2cc1OCCCN1CCOCC1
Isomeric Smiles
C1COCCN1CCCOc1c(cc2c(c1)/c(=N/c1cc(Cl)c(F)cc1)/nc[nH]2)OC
Calculated Properties
JChem
Acid pKa
10.879684
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
1.6502695
LogD (pH = 7.4)
2.9853377
Log P
3.1119192
Molar Refractivity
121.3182
Polarizability
44.61833
Polar Surface Area
67.68
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.42
LOG S
-4.91
Solubility (Water)
5.46e-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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