Molecule

ID:5905

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃BrN₂O₃S
Molecular Mass
405.26572
Exact Mass
403.98302529
Charge
0
InChI
InChI=1S/C17H13BrN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
InChIKey
BDVAWAILQCYMQE-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccc(cc1)Br)OCCN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
c1cc(Br)ccc1NC(=S)OCCN1C(=O)c2ccccc2C1=O
Calculated Properties
JChem
Acid pKa
10.872924
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.2344418
LogD (pH = 7.4)
4.234305
Log P
4.2344437
Molar Refractivity
100.4008
Polarizability
37.311977
Polar Surface Area
58.64
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.12
LOG S
-5.09
Solubility (Water)
3.27e-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