Molecule

ID:4843

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅BrN₆O
Molecular Mass
435.2767
Exact Mass
434.04907113
Charge
0
InChI
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
InChIKey
PYGWGZALEOIKDF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)Nc1nc(N)c(c(n1)Oc1c(C)cc(cc1C)C#N)Br
Isomeric Smiles
c1(Oc2nc(Nc3ccc(cc3)C#N)nc(N)c2Br)c(C)cc(cc1C)C#N
Calculated Properties
JChem
Acid pKa
12.491134
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
5.5185337
LogD (pH = 7.4)
5.536277
Log P
5.5365114
Molar Refractivity
111.8711
Polarizability
40.72325
Polar Surface Area
120.64
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.67
LOG S
-4.41
Solubility (Water)
1.69e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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