Molecule

ID:4923

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉BrN₄O₄
Molecular Mass
435.27186
Exact Mass
434.05896711
Charge
0
InChI
InChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)
InChIKey
GKODDLYLEKSDJL-UHFFFAOYSA-N
Canonic Smiles
CCOc1nc(NC(=O)Cc2cc(OC)c(cc2OC)Br)cc(c1C#N)N
Isomeric Smiles
c1c(c(cc(c1Br)OC)CC(=O)Nc1nc(c(c(c1)N)C#N)OCC)OC
Calculated Properties
JChem
Acid pKa
11.848233
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
2.6959023
LogD (pH = 7.4)
2.6962364
Log P
2.6962557
Molar Refractivity
106.296
Polarizability
39.18969
Polar Surface Area
119.49
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.5
LOG S
-4.34
Solubility (Water)
2.00e-02 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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