Molecule

ID:80943

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇BrN₅P
Molecular Mass
414.238841
Exact Mass
413.0404942
Charge
0
InChI
InChI=1S/C18H17N5P.BrH/c19-4-1-7-24(8-2-5-20,9-3-6-21)15-18-11-16(13-22)10-17(12-18)14-23;/h10-12H,1-3,7-9,15H2;1H/q+1;/p-1
InChIKey
FVFWUKPNJYLYJB-UHFFFAOYSA-M
Canonic Smiles
N#CCC[P+](Cc1cc(C#N)cc(c1)C#N)(CCC#N)CCC#N.[Br-]
Isomeric Smiles
N#Cc1cc(cc(c1)C#N)C[P+](CCC#N)(CCC#N)CCC#N.[Br-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.0320836
LogD (pH = 7.4)
1.0320836
Log P
1.0320836
Molar Refractivity
92.9389
Polarizability
35.015858
Polar Surface Area
118.95
Rotatable Bonds
8
Lipinski's Rule of Five
true
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
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References
Bioactivity
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