Molecule

ID:4809

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀BrN₃O₂
Molecular Mass
426.3064
Exact Mass
425.0738889
Charge
0
InChI
InChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/b19-12-
InChIKey
JFEKAVPMVOLVTH-UNOMPAQXSA-N
Canonic Smiles
O=C1NC(=O)c2c(/C/1=C/Nc1ccc(cc1)CN1CCCC1)cc(cc2)Br
Isomeric Smiles
c1cc(ccc1CN1CCCC1)N/C=C\1/c2cc(ccc2C(=O)NC1=O)Br
Calculated Properties
JChem
Acid pKa
8.31908
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.14385767
LogD (pH = 7.4)
1.1486801
Log P
1.9399345
Molar Refractivity
111.4188
Polarizability
41.31018
Polar Surface Area
61.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.68
LOG S
-4.95
Solubility (Water)
4.82e-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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