Molecule

ID:6304

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅BrN₂O₃
Molecular Mass
411.2487
Exact Mass
410.02660435
Charge
0
InChI
InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
InChIKey
JZCUVYNOSDWORZ-UHFFFAOYSA-N
Canonic Smiles
OCCNc1ccc2c3c1cccc3c(=O)n(c2=O)c1cccc(c1)Br
Isomeric Smiles
c1c(Br)cccc1n1c(=O)c2c3c(c1=O)cccc3c(cc2)NCCO
Calculated Properties
JChem
Acid pKa
15.588384
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.1157231
LogD (pH = 7.4)
3.1159601
Log P
3.115963
Molar Refractivity
104.5482
Polarizability
39.746628
Polar Surface Area
69.64
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.5
LOG S
-4.56
Solubility (Water)
1.14e-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