Molecule

ID:3122

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀BrN₃O₂
Molecular Mass
356.1735
Exact Mass
354.99563858
Charge
0
InChI
InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+
InChIKey
DDLZLOKCJHBUHD-WAVHTBQISA-N
Canonic Smiles
O/N=C\1/C(=C\2/C(=O)Nc3c2ccc(c3)Br)/Nc2c1cccc2
Isomeric Smiles
c12/C(=N\O)/C(=C\3/C(=O)Nc4c3ccc(c4)Br)/Nc1cccc2
Calculated Properties
JChem
Acid pKa
7.838362
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.5611088
LogD (pH = 7.4)
2.4288893
Log P
2.5630994
Molar Refractivity
90.4399
Polarizability
32.187233
Polar Surface Area
73.72
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.99
LOG S
-4.02
Solubility (Water)
3.41e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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