Molecule

ID:6173

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀BrN₅O
Molecular Mass
426.3097
Exact Mass
425.08512229
Charge
0
InChI
InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
InChIKey
ZCIXBBSRVLSRJQ-QPJJXVBHSA-N
Canonic Smiles
CN(C/C=C/C(=O)Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Br)C
Isomeric Smiles
c1c(Br)cccc1Nc1c2cc(ccc2ncn1)NC(=O)/C=C/CN(C)C
Calculated Properties
JChem
Acid pKa
14.35623
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.93229556
LogD (pH = 7.4)
2.6172445
Log P
4.0368123
Molar Refractivity
113.9087
Polarizability
42.976337
Polar Surface Area
70.15
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.81
LOG S
-4.56
Solubility (Water)
1.17e-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