Molecule

ID:4831

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆BrN₅O
Molecular Mass
410.26724
Exact Mass
409.05382216
Charge
0
InChI
InChI=1S/C19H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-9,11-12,21H,10H2,1H3
InChIKey
DXUJQXZHHGJMFM-UHFFFAOYSA-N
Canonic Smiles
[O-][n+]1cccc(c1)CNc1cc(nc2n1ncc2Br)c1ccccc1C
Isomeric Smiles
c1(c2n(nc1)c(cc(n2)c1c(cccc1)C)NCc1c[n+](ccc1)[O-])Br
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7768264
LogD (pH = 7.4)
2.776934
Log P
2.7769353
Molar Refractivity
116.7941
Polarizability
39.94649
Polar Surface Area
67.68
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.07
LOG S
-5.11
Solubility (Water)
3.18e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation