Molecule

ID:6059

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₀BrClFN₅O
Molecular Mass
458.6710032
Exact Mass
456.97412787
Charge
0
InChI
InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
InChIKey
OHQMEDBYNUAVNE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(cc(c1)Cl)Oc1c(Br)ccc(c1F)Cc1n[nH]c2c1ccnn2
Isomeric Smiles
N#Cc1cc(Cl)cc(c1)Oc1c(Br)ccc(c1F)Cc1n[nH]c2nnccc12
Calculated Properties
JChem
Acid pKa
10.212132
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.303804
LogD (pH = 7.4)
4.3032656
Log P
4.30392
Molar Refractivity
107.6519
Polarizability
40.163364
Polar Surface Area
87.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.37
LOG S
-5.07
Solubility (Water)
3.90e-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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