Molecule

ID:4529

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆BrN₅O₂
Molecular Mass
450.28804
Exact Mass
449.04873678
Charge
0
InChI
InChI=1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)
InChIKey
LSIZSSASMKSUIU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)Nc1nc(CO)c(c(n1)Oc1c(C)cc(cc1C)C#N)Br
Isomeric Smiles
c1(Oc2nc(Nc3ccc(cc3)C#N)nc(CO)c2Br)c(C)cc(cc1C)C#N
Calculated Properties
JChem
Acid pKa
12.14859
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
5.0850306
LogD (pH = 7.4)
5.0850935
Log P
5.085102
Molar Refractivity
113.1509
Polarizability
42.052963
Polar Surface Area
114.85
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.52
LOG S
-4.29
Solubility (Water)
2.32e-02 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