Molecule

ID:6057

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₄BrN₅O
Molecular Mass
420.26206
Exact Mass
419.03817209
Charge
0
InChI
InChI=1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)
InChIKey
YYGZQXRLQMFHDH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(cc(c1)C)Oc1ccc(cc1Br)Cc1n[nH]c2c1ccnn2
Isomeric Smiles
c12ccnnc1[nH]nc2Cc1cc(c(cc1)Oc1cc(cc(c1)C)C#N)Br
Calculated Properties
JChem
Acid pKa
10.269201
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.070475
LogD (pH = 7.4)
4.0700207
Log P
4.070595
Molar Refractivity
107.6719
Polarizability
40.207794
Polar Surface Area
87.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.39
LOG S
-4.8
Solubility (Water)
6.66e-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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